CID 5284077

3alpha-hydroxy-5beta-chola-7,9(11)-dien-24-oic acid

Structural Information

Molecular Formula
C24H36O3
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC[C@H]4[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/h6,11,15-17,19-20,25H,4-5,7-10,12-14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,20+,23+,24-/m1/s1
InChIKey
BCMBRGZVZCQHFO-GCIZHPIPSA-N
Compound name
(4R)-4-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.26645 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.27373 195.8
[M+Na]+ 395.25567 198.9
[M-H]- 371.25917 197.0
[M+NH4]+ 390.30027 215.1
[M+K]+ 411.22961 192.9
[M+H-H2O]+ 355.26371 190.0
[M+HCOO]- 417.26465 201.7
[M+CH3COO]- 431.28030 217.5
[M+Na-2H]- 393.24112 192.7
[M]+ 372.26590 189.9
[M]- 372.26700 189.9
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.