CID 5283743
18,25-dihydroxyvitamin d3 / 18,25-dihydroxycholecalciferol
Structural Information
- Molecular Formula
- C27H44O3
- 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](CCC3=C)O)CO
- InChI
- InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(18-28)24(13-14-25(21)27)20(2)7-5-15-26(3,4)30/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,27+/m1/s1
- InChIKey
- COFOYMWNXADSQE-COWNQDMFSA-N
- Compound name
- (1S,3Z)-3-[(2E)-2-[(1R,3aS,7aS)-7a-(hydroxymethyl)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-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]+ | 417.33632 | 210.3 |
[M+Na]+ | 439.31826 | 209.6 |
[M-H]- | 415.32176 | 210.5 |
[M+NH4]+ | 434.36286 | 223.2 |
[M+K]+ | 455.29220 | 202.4 |
[M+H-H2O]+ | 399.32630 | 205.1 |
[M+HCOO]- | 461.32724 | 214.3 |
[M+CH3COO]- | 475.34289 | 222.0 |
[M+Na-2H]- | 437.30371 | 202.8 |
[M]+ | 416.32849 | 200.7 |
[M]- | 416.32959 | 200.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.