CID 13960169
(5z,7e)-(3s)-24,24-difluoro-26,27-dimethyl-9,10-seco-5,7,10(19)-cholestatriene-3,25-diol
Structural Information
- Molecular Formula
- C29H46F2O2
- SMILES
- CCC(CC)(C(CC[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C)(F)F)O
- InChI
- InChI=1S/C29H46F2O2/c1-6-28(33,7-2)29(30,31)18-16-21(4)25-14-15-26-22(9-8-17-27(25,26)5)11-12-23-19-24(32)13-10-20(23)3/h11-12,21,24-26,32-33H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24+,25-,26+,27-/m1/s1
- InChIKey
- NATOOCTZNLKFIB-GAVYVFBZSA-N
- Compound name
- (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-ethyl-5,5-difluoro-6-hydroxyoctan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 465.35388 | 220.8 |
[M+Na]+ | 487.33582 | 220.4 |
[M-H]- | 463.33932 | 219.4 |
[M+NH4]+ | 482.38042 | 232.5 |
[M+K]+ | 503.30976 | 212.7 |
[M+H-H2O]+ | 447.34386 | 214.0 |
[M+HCOO]- | 509.34480 | 221.8 |
[M+CH3COO]- | 523.36045 | 233.6 |
[M+Na-2H]- | 485.32127 | 212.7 |
[M]+ | 464.34605 | 209.5 |
[M]- | 464.34715 | 209.5 |