CID 5283750

(25s)-25,26-dihydroxyvitamin d3 / (25s)-25,26-dihydroxycholecalciferol

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCC[C@@](C)(CO)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
InChI
InChI=1S/C27H44O3/c1-19-9-12-23(29)17-22(19)11-10-21-8-6-16-27(4)24(13-14-25(21)27)20(2)7-5-15-26(3,30)18-28/h10-11,20,23-25,28-30H,1,5-9,12-18H2,2-4H3/b21-10+,22-11-/t20-,23+,24-,25+,26+,27-/m1/s1
InChIKey
QOWCBCXATJITSI-DEORFHHGSA-N
Compound name
(2S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

38
References

180
Patents

416.32904 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 210.3
[M+Na]+ 439.31826 209.6
[M-H]- 415.32176 210.5
[M+NH4]+ 434.36286 223.2
[M+K]+ 455.29220 202.4
[M+H-H2O]+ 399.32630 205.1
[M+HCOO]- 461.32724 214.3
[M+CH3COO]- 475.34289 222.0
[M+Na-2H]- 437.30371 202.8
[M]+ 416.32849 200.7
[M]- 416.32959 200.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.