CID 5283941

12alpha-hydroxy-7-oxo-5alpha-cholan-24-oic acid

Structural Information

Molecular Formula
C24H38O4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C(=O)C[C@@H]4[C@@]3(CCCC4)C)O)C
InChI
InChI=1S/C24H38O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,20,22,26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
InChIKey
JRNKMLBWEKPKCU-GBRGSWSWSA-N
Compound name
(4R)-4-[(5R,8R,9S,10S,12S,13R,14S,17R)-12-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

390.277 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.28428 198.7
[M+Na]+ 413.26622 200.8
[M-H]- 389.26972 199.2
[M+NH4]+ 408.31082 217.2
[M+K]+ 429.24016 195.3
[M+H-H2O]+ 373.27426 193.7
[M+HCOO]- 435.27520 201.8
[M+CH3COO]- 449.29085 221.2
[M+Na-2H]- 411.25167 193.7
[M]+ 390.27645 191.2
[M]- 390.27755 191.2
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.