CID 5284031

7alpha-hydroxy-5beta-chol-2-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]2[C@@H](C[C@H]4[C@@]3(CC=CC4)C)O)C
InChI
InChI=1S/C24H38O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h4-5,15-20,22,25H,6-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
InChIKey
PPDXYYNTNAKISM-MMSVWBHPSA-N
Compound name
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.2821 Da
Monoisotopic Mass

5.8
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.