Oleanolic acid(508-02-1) MS
Product NameOleanolic acid
CAS508-02-1
Molecular FormulaC30H48O3
Molecular Weight456.7
InChIInChI=1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/s3
InChIKey MIJYXULNPSFWEK-FRJBHDQENA-N
Smiles[C@@]12(C)CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC=C1[C@]3([H])CC(CC[C@]3(C(=O)O)CC[C@@]21C)(C)C |&1:0,4,9,13,15,20,26,32,r|
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MassMS2006-03303WA oleanolic acid C30H48O3 (H2O) (Mass of molecular ion: 456)
Source Temperature: 250 °C Sample Temperature: 105 °C Direct, 70 eV
41.0 5.2 43.0 5.7 53.0 1.1 55.0 7.0 57.0 2.8 67.0 3.9 69.0 9.5 71.0 2.3 77.0 1.5 79.0 4.0 80.0 1.8 81.0 7.8 82.0 1.0 83.0 2.5 91.0 5.0 92.0 1.0 93.0 6.7 94.0 1.6 95.0 8.1 96.0 1.1 97.0 1.2 105.0 8.6 106.0 1.8 107.0 7.5 108.0 1.9 109.0 4.7 117.0 2.4 118.0 1.0 119.0 10.1 120.0 2.9 121.0 6.3 122.0 2.2 123.0 2.8 129.0 1.5 131.0 4.7 132.0 1.9 133.0 11.8 134.0 2.6 135.0 5.5 136.0 1.5 137.0 1.3 139.0 1.5 143.0 2.0 145.0 4.1 146.0 1.8 147.0 5.8 148.0 1.8 149.0 2.5 153.0 1.1 157.0 1.9 159.0 3.0 161.0 3.5 162.0 1.1 163.0 2.7 165.0 1.0 166.0 1.1 171.0 1.5 173.0 3.9 174.0 1.1 175.0 8.2 176.0 1.9 177.0 2.6 179.0 1.2 185.0 1.2 187.0 5.1 188.0 1.8 189.0 11.7 190.0 9.6 191.0 4.8 199.0 1.0 201.0 3.5 202.0 6.5 203.0 71.3 204.0 12.7 205.0 2.2 206.0 1.2 207.0 16.7 208.0 4.8 213.0 1.1 215.0 2.3 219.0 3.9 220.0 2.3 221.0 1.6 227.0 1.0 233.0 8.7 234.0 3.2 235.0 2.4 236.0 2.2 241.0 1.4 248.0 100.0 249.0 18.4 250.0 2.2 255.0 1.1 256.0 1.0 257.0 1.5 300.0 1.7 301.0 1.1 302.0 1.2 410.0 1.4 423.0 1.1 438.0 1.2 454.0 1.1 456.0 2.2
KBr disc
nujol mull
