CID 5284067

(20s,22e)-3beta-hydroxychola-5,22-dien-24-oic acid

Structural Information

Molecular Formula
C24H36O3
SMILES
C[C@@H](/C=C/C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h4-5,9,15,17-21,25H,6-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,17-,18-,19+,20-,21-,23-,24+/m0/s1
InChIKey
PHWBNSIZNJXWFB-IYKZYEQMSA-N
Compound name
(E,4S)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.26645 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.27373 196.0
[M+Na]+ 395.25567 198.4
[M-H]- 371.25917 196.7
[M+NH4]+ 390.30027 215.2
[M+K]+ 411.22961 192.0
[M+H-H2O]+ 355.26371 190.4
[M+HCOO]- 417.26465 200.6
[M+CH3COO]- 431.28030 216.6
[M+Na-2H]- 393.24112 192.0
[M]+ 372.26590 187.9
[M]- 372.26700 187.9
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.