CID 447718

7alpha-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]2[C@@H](C[C@H]4[C@@]3(CCCC4)C)O)C
InChI
InChI=1S/C24H40O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-20,22,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKey
JVMCMMXFADJQKU-MMSVWBHPSA-N
Compound name
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-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
2
Annotation Hits

4
References

13
Patents

376.29776 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.30504 197.1
[M+Na]+ 399.28698 202.6
[M+NH4]+ 394.33158 207.8
[M+K]+ 415.26092 194.6
[M-H]- 375.29048 197.8
[M+Na-2H]- 397.27243 195.9
[M]+ 376.29721 198.0
[M]- 376.29831 198.0
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

patents stripe