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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.