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
trans-(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]+ 485.362536 228.0
[M+Na]+ 507.344478 231.1
[M-H]- 483.347984 227.2
[M+NH4]+ 502.389083 237.3
[M+K]+ 523.318418 220.0
[M+H-H2O]+ 467.352520 217.7
[M+HCOO]- 529.353461 226.7
[M+CH3COO]- 543.369111 237.6
[M+Na-2H]- 505.329926 217.5
[M]+ 484.35471142 215.9
[M]- 484.35580858 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.