CID 9547631
(5z,7e)-(1r,2r,3r)-2-(5-hydroxypentoxy)-9,10-seco-5,7,10(19)-cholestatriene-1,3,25-triol
Structural Information
- Molecular Formula
- C32H54O5
- SMILES
- C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H]([C@H]([C@@H](C3=C)O)OCCCCCO)O)C
- InChI
- InChI=1S/C32H54O5/c1-22(11-9-17-31(3,4)36)26-15-16-27-24(12-10-18-32(26,27)5)13-14-25-21-28(34)30(29(35)23(25)2)37-20-8-6-7-19-33/h13-14,22,26-30,33-36H,2,6-12,15-21H2,1,3-5H3/b24-13+,25-14-/t22-,26-,27+,28-,29-,30-,32-/m1/s1
- InChIKey
- VPYQEVIBWOHVEF-OVXGCANASA-N
- Compound name
- (1R,2R,3R,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-2-(5-hydroxypentoxy)-4-methylidenecyclohexane-1,3-diol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 519.40438 | 234.8 |
[M+Na]+ | 541.38632 | 232.8 |
[M-H]- | 517.38982 | 233.1 |
[M+NH4]+ | 536.43092 | 243.1 |
[M+K]+ | 557.36026 | 225.7 |
[M+H-H2O]+ | 501.39436 | 229.8 |
[M+HCOO]- | 563.39530 | 235.8 |
[M+CH3COO]- | 577.41095 | 241.7 |
[M+Na-2H]- | 539.37177 | 224.5 |
[M]+ | 518.39655 | 229.0 |
[M]- | 518.39765 | 229.0 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.