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
2
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 209.9
[M+Na]+ 453.29754 208.8
[M-H]- 429.30104 210.1
[M+NH4]+ 448.34214 221.9
[M+K]+ 469.27148 203.0
[M+H-H2O]+ 413.30558 205.6
[M+HCOO]- 475.30652 212.3
[M+CH3COO]- 489.32217 225.4
[M+Na-2H]- 451.28299 200.8
[M]+ 430.30777 200.0
[M]- 430.30887 200.0
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.