CID 9547608

(22s)-1alpha,22,25-trihydroxy-26,27-dimethyl-24a,24b-dihomovitamin d3 / (22s)-1alpha,22,25-trihydroxy-26,27-dimethyl-24a,24b-dihomocholecalciferol

Structural Information

Molecular Formula
C31H52O4
SMILES
CCC(CC)(CCCC[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)O)O
InChI
InChI=1S/C31H52O4/c1-6-31(35,7-2)18-9-8-12-28(33)22(4)26-15-16-27-23(11-10-17-30(26,27)5)13-14-24-19-25(32)20-29(34)21(24)3/h13-14,22,25-29,32-35H,3,6-12,15-20H2,1-2,4-5H3/b23-13+,24-14-/t22-,25+,26+,27-,28-,29-,30+/m0/s1
InChIKey
HWBWUXXZEMEUDR-KWNKPGOASA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-8-ethyl-3,8-dihydroxydecan-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

488.38657 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.393846 228.4
[M+Na]+ 511.375788 225.9
[M-H]- 487.379294 226.6
[M+NH4]+ 506.420393 237.7
[M+K]+ 527.349728 218.8
[M+H-H2O]+ 471.383830 223.7
[M+HCOO]- 533.384771 228.6
[M+CH3COO]- 547.400421 236.1
[M+Na-2H]- 509.361236 217.5
[M]+ 488.38602142 219.7
[M]- 488.38711858 219.7
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.