CID 5284071

(20s,22e)-3beta-hydroxy-5alpha-chol-22-en-24-oic acid

Structural Information

Molecular Formula
C24H38O3
SMILES
C[C@@H](/C=C/C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C
InChI
InChI=1S/C24H38O3/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/h4,9,15-21,25H,5-8,10-14H2,1-3H3,(H,26,27)/b9-4+/t15-,16-,17-,18-,19+,20-,21-,23-,24+/m0/s1
InChIKey
RDDXJZKKQGXAHS-PMOKAGDPSA-N
Compound name
(E,4S)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-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]pent-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.2821 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.28938 197.3
[M+Na]+ 397.27132 198.7
[M-H]- 373.27482 197.5
[M+NH4]+ 392.31592 216.3
[M+K]+ 413.24526 192.4
[M+H-H2O]+ 357.27936 191.8
[M+HCOO]- 419.28030 200.3
[M+CH3COO]- 433.29595 217.0
[M+Na-2H]- 395.25677 192.3
[M]+ 374.28155 187.7
[M]- 374.28265 187.7
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.