CID 20839354

1,25-dihydroxy-23-oxo-vitamin d3

Structural Information

Molecular Formula
C27H42O4
SMILES
C[C@H](CC(=O)CC(C)(C)O)[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
InChI
InChI=1S/C27H42O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21,23-25,28,30-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,23-,24+,25+,27-/m1/s1
InChIKey
QBJVXMITWJPQNF-LQPBFCBKSA-N
Compound name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-hydroxy-2-methylheptan-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

430.30832 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 209.8
[M+Na]+ 453.29754 209.9
[M-H]- 429.30104 210.4
[M+NH4]+ 448.34214 222.3
[M+K]+ 469.27148 203.6
[M+H-H2O]+ 413.30558 205.6
[M+HCOO]- 475.30652 213.2
[M+CH3COO]- 489.32217 225.8
[M+Na-2H]- 451.28299 201.3
[M]+ 430.30777 201.0
[M]- 430.30887 201.0
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

patents stripe