CID 21159907

25,26-dihydroxyvitamin d3

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(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-ZLNGONTQSA-N
Compound name
(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
1
Annotation Hits

36
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 208.2
[M+Na]+ 439.31826 212.6
[M+NH4]+ 434.36286 214.7
[M+K]+ 455.29220 206.7
[M-H]- 415.32176 208.0
[M+Na-2H]- 437.30371 206.9
[M]+ 416.32849 208.4
[M]- 416.32959 208.4
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

patents stripe