CID 9547341
25-hydroxy-16,17,23,23,24,24-hexadehydrovitamin d3 / 25-hydroxy-16,17,23,23,24,24-hexadehydrocholecalciferol
Structural Information
- Molecular Formula
- C27H38O2
- SMILES
- C[C@H](CC#CC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
- InChI
- InChI=1S/C27H38O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,14,20,23,25,28-29H,1,7-10,13,15,17-18H2,2-5H3/b21-11+,22-12-/t20-,23+,25+,27-/m1/s1
- InChIKey
- ZBBMFEWVLJKYSU-JQJQXOMGSA-N
- Compound name
- (1S,3Z)-3-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-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]+ | 395.29445 | 208.5 |
[M+Na]+ | 417.27639 | 214.5 |
[M-H]- | 393.27989 | 209.8 |
[M+NH4]+ | 412.32099 | 221.9 |
[M+K]+ | 433.25033 | 202.3 |
[M+H-H2O]+ | 377.28443 | 197.6 |
[M+HCOO]- | 439.28537 | 211.7 |
[M+CH3COO]- | 453.30102 | 222.8 |
[M+Na-2H]- | 415.26184 | 201.6 |
[M]+ | 394.28662 | 195.5 |
[M]- | 394.28772 | 195.5 |
Literature stripe
No literature data available for this compound.