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
(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]+ 489.39385 228.4
[M+Na]+ 511.37579 225.9
[M-H]- 487.37929 226.6
[M+NH4]+ 506.42039 237.7
[M+K]+ 527.34973 218.8
[M+H-H2O]+ 471.38383 223.7
[M+HCOO]- 533.38477 228.6
[M+CH3COO]- 547.40042 236.1
[M+Na-2H]- 509.36124 217.5
[M]+ 488.38602 219.7
[M]- 488.38712 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.