CID 5284074

5beta-chola-3,8(14),11-trien-24-oic acid

Structural Information

Molecular Formula
C24H34O2
SMILES
C[C@H](CCC(=O)O)[C@H]1CCC2=C3CC[C@@H]4C=CCC[C@@]4([C@H]3C=C[C@]12C)C
InChI
InChI=1S/C24H34O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-17,19,21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,19-,21+,23+,24-/m1/s1
InChIKey
SDCFNOCWBVAGES-LVARZUFQSA-N
Compound name
(4R)-4-[(5R,9R,10S,13R,17R)-10,13-dimethyl-2,5,6,7,9,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

354.2559 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.26318 192.3
[M+Na]+ 377.24512 196.0
[M-H]- 353.24862 195.0
[M+NH4]+ 372.28972 212.9
[M+K]+ 393.21906 189.9
[M+H-H2O]+ 337.25316 185.6
[M+HCOO]- 399.25410 201.1
[M+CH3COO]- 413.26975 200.0
[M+Na-2H]- 375.23057 190.7
[M]+ 354.25535 187.6
[M]- 354.25645 187.6
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