CID 9547543

(20s)-14alpha,20,25-trihydroxy-26,27-dimethylvitamin d3 / (20s)-1alpha,20,25-trihydroxy-26,27-dimethylcholecalciferol

Structural Information

Molecular Formula
C29H48O4
SMILES
CCC(CC)(CCC[C@@](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/C29H48O4/c1-6-29(33,7-2)17-9-16-28(5,32)26-14-13-24-21(10-8-15-27(24,26)4)11-12-22-18-23(30)19-25(31)20(22)3/h11-12,23-26,30-33H,3,6-10,13-19H2,1-2,4-5H3/b21-11+,22-12-/t23-,24+,25+,26+,27+,28+/m1/s1
InChIKey
GAXSAKLXFOKWIW-ISTKCZTASA-N
Compound name
(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(2S)-6-ethyl-2,6-dihydroxyoctan-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

460.35526 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.36254 220.0
[M+Na]+ 483.34448 219.3
[M-H]- 459.34798 218.8
[M+NH4]+ 478.38908 230.7
[M+K]+ 499.31842 212.0
[M+H-H2O]+ 443.35252 215.8
[M+HCOO]- 505.35346 221.4
[M+CH3COO]- 519.36911 228.9
[M+Na-2H]- 481.32993 213.8
[M]+ 460.35471 211.5
[M]- 460.35581 211.5
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.