CID 3082009

3alpha-hydroxy-5beta-chol-6-en-24-oic acid

Structural Information

Molecular Formula
C24H38O3
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C[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/h5-6,15-21,25H,4,7-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
AZFLHSKQKSZOET-HVATVPOCSA-N
Compound name
(4R)-4-[(3R,5S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

5
Patents

374.2821 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.28938 197.1
[M+Na]+ 397.27132 199.1
[M-H]- 373.27482 197.7
[M+NH4]+ 392.31592 216.2
[M+K]+ 413.24526 193.3
[M+H-H2O]+ 357.27936 191.4
[M+HCOO]- 419.28030 201.4
[M+CH3COO]- 433.29595 217.9
[M+Na-2H]- 395.25677 193.0
[M]+ 374.28155 189.7
[M]- 374.28265 189.7
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