CID 56927975
3alpha,7alpha,24(s)-trihydroxy-5beta-cholestan-27-al
Structural Information
- Molecular Formula
- C27H46O4
- SMILES
- C[C@H](CC[C@@H](C(C)C=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
- InChI
- InChI=1S/C27H46O4/c1-16(5-8-23(30)17(2)15-28)20-6-7-21-25-22(10-12-27(20,21)4)26(3)11-9-19(29)13-18(26)14-24(25)31/h15-25,29-31H,5-14H2,1-4H3/t16-,17?,18+,19-,20-,21+,22+,23+,24-,25+,26+,27-/m1/s1
- InChIKey
- GDUNLMLXJUYQIN-MNABXBHASA-N
- Compound name
- (3S,6R)-6-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-2-methylheptanal
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 435.34688 | 212.9 |
[M+Na]+ | 457.32882 | 212.5 |
[M-H]- | 433.33232 | 211.2 |
[M+NH4]+ | 452.37342 | 228.8 |
[M+K]+ | 473.30276 | 207.1 |
[M+H-H2O]+ | 417.33686 | 208.2 |
[M+HCOO]- | 479.33780 | 212.1 |
[M+CH3COO]- | 493.35345 | 229.4 |
[M+Na-2H]- | 455.31427 | 205.0 |
[M]+ | 434.33905 | 204.7 |
[M]- | 434.34015 | 204.7 |