CID 9547649
1alpha,25-dihydroxy-19-nor-22-oxavitamin d3 / 1alpha,25-dihydroxy-19-nor-22-oxacholecalciferol
Structural Information
- Molecular Formula
- C25H42O4
- SMILES
- C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C)OCCC(C)(C)O
- InChI
- InChI=1S/C25H42O4/c1-17(29-13-12-24(2,3)28)22-9-10-23-19(6-5-11-25(22,23)4)8-7-18-14-20(26)16-21(27)15-18/h7-8,17,20-23,26-28H,5-6,9-16H2,1-4H3/b19-8+/t17-,20+,21+,22+,23-,25+/m0/s1
- InChIKey
- LEPQAQLZNZOPNI-XAIYVRTCSA-N
- Compound name
- (1R,3R)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 407.31560 | 205.7 |
[M+Na]+ | 429.29754 | 205.5 |
[M-H]- | 405.30104 | 206.2 |
[M+NH4]+ | 424.34214 | 219.1 |
[M+K]+ | 445.27148 | 200.0 |
[M+H-H2O]+ | 389.30558 | 200.7 |
[M+HCOO]- | 451.30652 | 210.4 |
[M+CH3COO]- | 465.32217 | 219.0 |
[M+Na-2H]- | 427.28299 | 199.6 |
[M]+ | 406.30777 | 197.7 |
[M]- | 406.30887 | 197.7 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.