CID 5284155

3alpha,5beta-dihydroxycholan-24-oic acid

Structural Information

Molecular Formula
C24H40O4
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@]4([C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C24H40O4/c1-15(4-7-21(26)27)18-5-6-19-17-9-13-24(28)14-16(25)8-12-23(24,3)20(17)10-11-22(18,19)2/h15-20,25,28H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18-,19+,20+,22-,23-,24+/m1/s1
InChIKey
SBXYHNSBJFYMBV-WKFNKOIDSA-N
Compound name
(4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3,5-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.29266 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.29994 201.1
[M+Na]+ 415.28188 203.0
[M-H]- 391.28538 200.2
[M+NH4]+ 410.32648 220.7
[M+K]+ 431.25582 197.4
[M+H-H2O]+ 375.28992 196.4
[M+HCOO]- 437.29086 202.5
[M+CH3COO]- 451.30651 218.1
[M+Na-2H]- 413.26733 197.5
[M]+ 392.29211 192.8
[M]- 392.29321 192.8
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.