3-Oxo-5beta-cholanoic Acid(1553-56-6) IR2
Product Name3-Oxo-5beta-cholanoic Acid
CAS1553-56-6
Molecular FormulaC24H38O3
Molecular Weight374.56
InChIInChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/s3
InChIKey KIQFUORWRVZTHT-QKJCKOEGNA-N
Smiles[C@@]12([H])CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(=O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,5,12,16,18,25,29,r|
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MassMS-NW-6162 3-oxo-5beta-cholan-24-oic acid C24H38O3 (Mass of molecular ion: 374)
Source Temperature: 180 °C Sample Temperature: 150 °C Direct, 75 eV
17.0 1.6 18.0 4.8 27.0 10.3 28.0 4.5 29.0 26.9 30.0 1.1 31.0 1.9 39.0 11.8 40.0 3.4 41.0 68.3 42.0 5.1 43.0 17.9 44.0 1.0 45.0 4.5 51.0 2.4 52.0 1.7 53.0 22.7 54.0 6.5 55.0 100.0 56.0 6.6 57.0 7.9 59.0 9.1 60.0 9.0 65.0 8.4 66.0 4.9 67.0 63.2 68.0 35.8 69.0 31.7 70.0 3.3 71.0 5.0 72.0 2.3 73.0 3.3 74.0 1.4 77.0 21.0 78.0 5.8 79.0 52.4 80.0 10.9 81.0 83.1 82.0 18.0 83.0 16.8 84.0 2.1 85.0 7.7 87.0 1.1 91.0 35.0 92.0 7.9 93.0 53.6 94.0 16.1 95.0 61.6 96.0 14.0 97.0 11.5 98.0 1.8 99.0 2.7 101.0 3.2 102.0 1.0 103.0 2.8 104.0 2.6 105.0 34.1 106.0 14.1 107.0 45.2 108.0 29.9 109.0 33.3 110.0 23.3 111.0 9.4 112.0 2.4 113.0 1.5 115.0 3.4 116.0 2.0 117.0 7.9 118.0 9.6 119.0 23.7 120.0 17.1 121.0 31.5 122.0 32.2 123.0 25.4 124.0 17.1 125.0 6.1 126.0 1.3 127.0 3.7 128.0 3.6 129.0 4.0 130.0 1.7 131.0 12.1 132.0 6.4 133.0 18.0 134.0 12.0 135.0 18.9 136.0 8.8 137.0 10.0 138.0 2.4 139.0 1.1 140.0 3.0 141.0 3.1 142.0 1.5 143.0 5.5 144.0 2.6 145.0 13.7 146.0 6.0 147.0 17.2 148.0 6.3 149.0 11.7 150.0 3.5 151.0 3.3 152.0 1.0 153.0 1.2 155.0 1.3 157.0 6.0 158.0 3.8 159.0 20.5 160.0 10.3 161.0 35.5 162.0 20.4 163.0 17.0 164.0 7.1 165.0 12.9 166.0 2.1 167.0 1.0 169.0 1.0 171.0 5.1 172.0 3.5 173.0 12.3 174.0 10.2 175.0 17.4 176.0 34.0 177.0 8.9 178.0 4.0 179.0 6.7 180.0 1.2 181.0 1.5 185.0 3.2 186.0 2.0 187.0 6.5 188.0 4.8 189.0 12.4 190.0 5.5 191.0 4.0 192.0 1.7 193.0 1.4 194.0 1.3 195.0 1.7 196.0 1.6 197.0 2.2 199.0 7.8 200.0 2.5 201.0 4.2 202.0 1.6 203.0 7.2 204.0 3.9 205.0 1.7 207.0 1.1 211.0 1.8 212.0 1.3 213.0 29.4 214.0 9.3 215.0 11.5 216.0 4.7 217.0 9.6 218.0 4.9 219.0 2.9 227.0 3.0 228.0 7.2 229.0 7.2 230.0 4.9 231.0 55.5 232.0 22.2 233.0 9.7 234.0 2.6 235.0 1.8 241.0 1.3 243.0 2.0 244.0 7.1 245.0 5.7 246.0 45.6 247.0 10.9 248.0 9.3 249.0 2.6 250.0 1.5 251.0 4.0 252.0 1.3 253.0 1.1 255.0 8.1 256.0 3.1 257.0 2.7 258.0 3.1 259.0 1.5 260.0 5.7 261.0 2.3 262.0 1.1 263.0 2.0 264.0 1.0 267.0 1.0 270.0 9.8 271.0 37.4 272.0 13.6 273.0 30.6 274.0 7.4 275.0 1.9 281.0 1.3 283.0 1.4 285.0 5.7 286.0 4.9 287.0 1.6 289.0 1.3 295.0 1.7 297.0 2.1 298.0 1.0 299.0 3.5 300.0 2.0 301.0 3.2 302.0 6.3 303.0 5.0 304.0 25.2 305.0 6.0 306.0 1.3 313.0 1.9 314.0 5.5 315.0 8.3 316.0 3.1 317.0 5.0 318.0 1.6 319.0 1.0 323.0 3.2 324.0 1.0 328.0 18.1 329.0 4.9 330.0 2.1 338.0 5.1 339.0 3.2 340.0 1.1 341.0 15.8 342.0 4.8 343.0 1.0 355.0 1.2 356.0 56.9 357.0 16.4 358.0 3.3 359.0 6.6 360.0 2.3 374.0 50.9 375.0 13.7 376.0 2.7 424.0 1.0
KBr disc
nujol mull
4880 A,200 M,powder
