CID 5284027

3alpha,6alpha,12alpha-trihydroxy-7-oxo-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H38O6
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@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C24H38O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-21,25-26,29H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,23-,24-/m1/s1
InChIKey
LZWRAFYETDCSJK-RWRBFAGBSA-N
Compound name
(4R)-4-[(3R,5R,6R,8R,9S,10R,12S,13R,14S,17R)-3,6,12-trihydroxy-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

0
Patents

422.26685 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27413 202.7
[M+Na]+ 445.25607 205.2
[M-H]- 421.25957 200.9
[M+NH4]+ 440.30067 218.8
[M+K]+ 461.23001 200.4
[M+H-H2O]+ 405.26411 199.3
[M+HCOO]- 467.26505 202.9
[M+CH3COO]- 481.28070 224.6
[M+Na-2H]- 443.24152 197.1
[M]+ 422.26630 195.9
[M]- 422.26740 195.9
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.