CID 53477691

12a-hydroxy-3-oxocholadienic acid

Structural Information

Molecular Formula
C24H34O4
SMILES
C[C@H](CCC(=O)O)C1CCC2[C@@]1([C@H](CC3C2C=CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C24H34O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h5-6,12,14,17-21,26H,4,7-11,13H2,1-3H3,(H,27,28)/t14-,17?,18?,19?,20?,21+,23+,24-/m1/s1
InChIKey
DJVAMCYXFUWMLS-RVOJYKBWSA-N
Compound name
(4R)-4-[(10R,12S,13R)-12-hydroxy-10,13-dimethyl-3-oxo-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

386.2457 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.25298 195.5
[M+Na]+ 409.23492 202.8
[M+NH4]+ 404.27952 205.5
[M+K]+ 425.20886 195.1
[M-H]- 385.23842 196.0
[M+Na-2H]- 407.22037 195.6
[M]+ 386.24515 196.6
[M]- 386.24625 196.6
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.