CID 9547539
(5z,7e)-(1s,3r,11s)-11-(2-hydroxyethyl)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Structural Information
- Molecular Formula
- C29H48O4
- SMILES
- C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(C[C@H](C/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)CCO)C
- InChI
- InChI=1S/C29H48O4/c1-19(7-6-13-28(3,4)33)25-10-11-26-23(15-21(12-14-30)18-29(25,26)5)9-8-22-16-24(31)17-27(32)20(22)2/h8-9,19,21,24-27,30-33H,2,6-7,10-18H2,1,3-5H3/b22-8-,23-9+/t19-,21+,24-,25-,26+,27+,29-/m1/s1
- InChIKey
- LJEUOLITNBCDAJ-ISTGVGBDSA-N
- Compound name
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,6S,7aR)-6-(2-hydroxyethyl)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 461.36254 | 220.1 |
[M+Na]+ | 483.34448 | 219.7 |
[M-H]- | 459.34798 | 219.1 |
[M+NH4]+ | 478.38908 | 231.0 |
[M+K]+ | 499.31842 | 212.3 |
[M+H-H2O]+ | 443.35252 | 215.7 |
[M+HCOO]- | 505.35346 | 222.0 |
[M+CH3COO]- | 519.36911 | 230.7 |
[M+Na-2H]- | 481.32993 | 210.7 |
[M]+ | 460.35471 | 211.8 |
[M]- | 460.35581 | 211.8 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.