CID 5283804

6alpha-hydroxy-5beta-cholan-24-oic acid

Structural Information

Molecular Formula
C24H40O3
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CCCC4)C)O)C
InChI
InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,21+,23-,24-/m1/s1
InChIKey
AOZMFMMOEOBOTA-ZXJFLWJTSA-N
Compound name
(4R)-4-[(5R,6S,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

376.29776 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.30504 198.4
[M+Na]+ 399.28698 199.4
[M-H]- 375.29048 198.5
[M+NH4]+ 394.33158 217.3
[M+K]+ 415.26092 193.7
[M+H-H2O]+ 359.29502 192.8
[M+HCOO]- 421.29596 201.2
[M+CH3COO]- 435.31161 218.3
[M+Na-2H]- 397.27243 193.3
[M]+ 376.29721 189.5
[M]- 376.29831 189.5
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.