APOCHOLIC ACID(641-81-6) MS
Product NameAPOCHOLIC ACID
CAS641-81-6
Molecular FormulaC24H38O4
Molecular Weight390.56
InChIInChI=1/C24H38O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-16,18,20-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,18-,20+,21+,23+,24-/s3
InChIKey XWJTYEGVQBFZHI-XZNKISCRNA-N
SmilesC12CC[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@H](CCC=21)[C@H](C)CCC(=O)O |&1:3,6,10,12,15,17,19,23,r|
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MassMS-NW-6973 3alpha,12alpha-dihydroxy-5beta-chol-8(14)-en-24-oic acid C24H38O4 (Mass of molecular ion: 390)
Source Temperature: 240 °C Sample Temperature: 180 °C Direct, 75 eV
18.0 1.6 27.0 5.1 28.0 1.5 29.0 13.6 31.0 3.0 39.0 5.3 40.0 1.0 41.0 28.1 42.0 2.1 43.0 15.2 44.0 1.7 45.0 3.4 51.0 1.0 53.0 8.7 54.0 1.4 55.0 36.4 56.0 2.7 57.0 7.1 59.0 5.3 60.0 4.3 65.0 4.2 66.0 1.3 67.0 16.3 68.0 2.4 69.0 10.8 70.0 1.3 71.0 2.6 73.0 1.5 77.0 11.1 78.0 2.7 79.0 18.9 80.0 3.1 81.0 23.7 82.0 2.7 83.0 8.5 84.0 1.2 85.0 3.8 91.0 24.8 92.0 4.6 93.0 19.7 94.0 5.0 95.0 16.0 96.0 2.0 97.0 2.7 99.0 2.0 101.0 3.0 103.0 2.9 104.0 1.9 105.0 25.8 106.0 5.4 107.0 18.6 108.0 4.4 109.0 8.2 110.0 1.5 111.0 1.7 113.0 1.0 115.0 5.9 116.0 3.2 117.0 11.0 118.0 7.2 119.0 15.3 120.0 5.3 121.0 12.0 122.0 2.8 123.0 3.7 125.0 1.4 126.0 1.2 127.0 2.9 128.0 6.2 129.0 10.7 130.0 5.2 131.0 14.9 132.0 5.1 133.0 11.0 134.0 3.7 135.0 6.6 136.0 1.6 137.0 1.7 141.0 4.9 142.0 4.5 143.0 16.7 144.0 7.5 145.0 21.8 146.0 5.1 147.0 9.6 148.0 2.3 149.0 3.0 150.0 1.3 152.0 1.2 153.0 1.9 154.0 1.5 155.0 7.1 156.0 4.2 157.0 15.4 158.0 6.1 159.0 15.6 160.0 3.7 161.0 6.1 162.0 1.9 163.0 2.9 165.0 2.2 166.0 1.1 167.0 2.3 168.0 1.5 169.0 8.5 170.0 4.2 171.0 12.0 172.0 18.9 173.0 9.5 174.0 2.5 175.0 3.9 176.0 1.1 177.0 1.7 179.0 1.7 180.0 1.0 181.0 4.0 182.0 2.0 183.0 7.7 184.0 4.1 185.0 9.3 186.0 3.7 187.0 4.7 188.0 2.3 189.0 2.2 191.0 1.3 193.0 1.7 195.0 2.9 196.0 1.6 197.0 8.3 198.0 3.7 199.0 19.5 200.0 4.7 201.0 3.6 202.0 1.4 203.0 2.6 207.0 1.1 209.0 2.8 210.0 1.7 211.0 13.5 212.0 4.3 213.0 4.5 214.0 3.2 215.0 3.3 216.0 6.5 217.0 10.3 218.0 2.4 221.0 1.1 223.0 1.8 224.0 1.2 225.0 4.8 226.0 55.6 227.0 17.0 228.0 3.7 229.0 13.1 230.0 3.4 231.0 1.8 235.0 1.1 237.0 3.1 238.0 2.3 239.0 3.1 240.0 1.0 241.0 1.4 242.0 1.2 243.0 1.9 244.0 31.0 245.0 8.7 246.0 2.3 247.0 3.6 248.0 1.2 249.0 1.3 251.0 2.9 252.0 1.8 253.0 51.8 254.0 14.3 255.0 5.3 256.0 1.8 257.0 1.9 258.0 1.3 259.0 1.5 260.0 1.5 261.0 1.6 265.0 1.1 267.0 1.2 269.0 3.0 270.0 1.6 271.0 100.0 272.0 21.8 273.0 4.3 279.0 1.2 280.0 1.1 281.0 3.2 282.0 1.7 283.0 1.8 285.0 1.7 289.0 1.1 293.0 1.0 295.0 1.0 297.0 1.7 298.0 1.6 299.0 6.0 300.0 20.8 301.0 5.0 302.0 1.0 312.0 1.1 313.0 8.1 314.0 2.4 317.0 1.5 318.0 1.5 321.0 1.6 330.0 1.4 336.0 1.0 337.0 1.2 339.0 12.3 340.0 3.6 341.0 1.2 353.0 1.5 354.0 17.5 355.0 6.2 356.0 2.7 357.0 30.9 358.0 7.5 359.0 1.4 371.0 1.0 372.0 60.7 373.0 15.7 374.0 3.0 390.0 2.0
in DMSO-d6
KBr disc
nujol mull
