CID 5283704

23(s),25-dihydroxy-24-oxovitamin d3

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](C[C@@H](C(=O)C(C)(C)O)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/C27H42O4/c1-17-8-11-21(28)16-20(17)10-9-19-7-6-14-27(5)22(12-13-23(19)27)18(2)15-24(29)25(30)26(3,4)31/h9-10,18,21-24,28-29,31H,1,6-8,11-16H2,2-5H3/b19-9+,20-10-/t18-,21+,22-,23+,24+,27-/m1/s1
InChIKey
LYVJVKJTSXESPC-JDHDJSQBSA-N
Compound name
(4S,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]-2,4-dihydroxy-2-methylheptan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 207.6
[M+Na]+ 453.29754 210.8
[M+NH4]+ 448.34214 212.9
[M+K]+ 469.27148 207.2
[M-H]- 429.30104 206.2
[M+Na-2H]- 451.28299 205.4
[M]+ 430.30777 207.1
[M]- 430.30887 207.1
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.