CID 5284042

11-oxo-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H38O3
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CCCC4)C)C
InChI
InChI=1S/C24H38O3/c1-15(7-12-21(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)22(17)20(25)14-24(18,19)3/h15-19,22H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,22-,23+,24-/m1/s1
InChIKey
FGDXIZHFWGVASQ-WJWIFTCOSA-N
Compound name
(4R)-4-[(5S,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-11-oxo-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.2821 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.28938 196.7
[M+Na]+ 397.27132 198.4
[M-H]- 373.27482 198.2
[M+NH4]+ 392.31592 216.2
[M+K]+ 413.24526 192.8
[M+H-H2O]+ 357.27936 190.7
[M+HCOO]- 419.28030 201.2
[M+CH3COO]- 433.29595 219.9
[M+Na-2H]- 395.25677 192.0
[M]+ 374.28155 188.8
[M]- 374.28265 188.8
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.