CID 9547592

(22r)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b-dihomovitamin d3 / (22r)-1alpha,22,25-trihydroxy-26,27-dimethyl-23,23,24,24-tetradehydro-24a,24b-dihomocholecalciferol

Structural Information

Molecular Formula
C31H48O4
SMILES
CCC(CC)(CCC#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)O)O
InChI
InChI=1S/C31H48O4/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,3,6-7,9-11,15-20H2,1-2,4-5H3/b23-13+,24-14-/t22-,25+,26+,27-,28-,29-,30+/m0/s1
InChIKey
BXFICNZRUGMDBE-KWNKPGOASA-N
Compound name
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3R)-8-ethyl-3,8-dihydroxydec-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

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.362536 229.4
[M+Na]+ 507.344478 232.1
[M-H]- 483.347984 227.4
[M+NH4]+ 502.389083 238.1
[M+K]+ 523.318418 220.5
[M+H-H2O]+ 467.352520 219.5
[M+HCOO]- 529.353461 226.7
[M+CH3COO]- 543.369111 235.8
[M+Na-2H]- 505.329926 218.5
[M]+ 484.35471142 215.7
[M]- 484.35580858 215.7
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.