CID 9547271
(5z,7e)-(1s,3r)-23,24-dinor-9,10-seco-5,7,10(19)-cholatriene-1,3,22-triol
Structural Information
- Molecular Formula
- C22H34O3
- SMILES
- C[C@H](CO)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
- InChI
- InChI=1S/C22H34O3/c1-14(13-23)19-8-9-20-16(5-4-10-22(19,20)3)6-7-17-11-18(24)12-21(25)15(17)2/h6-7,14,18-21,23-25H,2,4-5,8-13H2,1,3H3/b16-6+,17-7-/t14-,18-,19-,20+,21+,22-/m1/s1
- InChIKey
- AEKVRHKKAOFABY-ASEUZURFSA-N
- Compound name
- (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S)-1-hydroxypropan-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]+ | 347.25808 | 189.4 |
[M+Na]+ | 369.24002 | 191.6 |
[M-H]- | 345.24352 | 190.8 |
[M+NH4]+ | 364.28462 | 205.5 |
[M+K]+ | 385.21396 | 184.6 |
[M+H-H2O]+ | 329.24806 | 184.5 |
[M+HCOO]- | 391.24900 | 196.8 |
[M+CH3COO]- | 405.26465 | 208.0 |
[M+Na-2H]- | 367.22547 | 182.4 |
[M]+ | 346.25025 | 178.9 |
[M]- | 346.25135 | 178.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.