CID 9547589

(22r)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a-homovitamin d3 / (22r)-1alpha,25-dihydroxy-22-methoxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a-homocholecalciferol

Structural Information

Molecular Formula
C31H48O4
SMILES
CCC(CC)(CC#C[C@@H]([C@@H](C)[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)OC)O
InChI
InChI=1S/C31H48O4/c1-7-31(34,8-2)18-10-12-29(35-6)22(4)26-15-16-27-23(11-9-17-30(26,27)5)13-14-24-19-25(32)20-28(33)21(24)3/h13-14,22,25-29,32-34H,3,7-9,11,15-20H2,1-2,4-6H3/b23-13+,24-14-/t22-,25+,26+,27-,28-,29-,30+/m0/s1
InChIKey
LWMYATUXOQDOCP-KWNKPGOASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3R)-7-ethyl-7-hydroxy-3-methoxynon-4-yn-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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.35526 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 228.0
[M+Na]+ 507.34448 231.1
[M-H]- 483.34798 227.2
[M+NH4]+ 502.38908 237.3
[M+K]+ 523.31842 220.0
[M+H-H2O]+ 467.35252 217.7
[M+HCOO]- 529.35346 226.7
[M+CH3COO]- 543.36911 237.6
[M+Na-2H]- 505.32993 217.5
[M]+ 484.35471 215.9
[M]- 484.35581 215.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.