CID 14017143
Cholesterol-6alpha-hydroperoxide
Structural Information
- Molecular Formula
- C27H46O3
- SMILES
- C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=C[C@H](CC[C@]34C)O)OO)C
- InChI
- InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(30-29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h15,17-23,25,28-29H,6-14,16H2,1-5H3/t18-,19+,20+,21-,22+,23+,25+,26-,27-/m1/s1
- InChIKey
- ZBPNFHYFNDMGAR-MEAJOKFQSA-N
- Compound name
- (3S,6S,8S,9S,10R,13R,14S,17R)-6-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 419.35198 | 210.6 |
[M+Na]+ | 441.33392 | 211.8 |
[M-H]- | 417.33742 | 210.8 |
[M+NH4]+ | 436.37852 | 228.2 |
[M+K]+ | 457.30786 | 206.1 |
[M+H-H2O]+ | 401.34196 | 204.7 |
[M+HCOO]- | 463.34290 | 213.6 |
[M+CH3COO]- | 477.35855 | 228.5 |
[M+Na-2H]- | 439.31937 | 204.5 |
[M]+ | 418.34415 | 205.2 |
[M]- | 418.34525 | 205.2 |