CID 5283963

3alpha-hydroxychol-4-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]2CCC4=C[C@@H](CC[C@]34C)O)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/h14-15,17-21,25H,4-13H2,1-3H3,(H,26,27)/t15-,17-,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
PBEOKCZYNAQOKE-HBRDEYFMSA-N
Compound name
(4R)-4-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-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

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.289376 197.1
[M+Na]+ 397.271318 199.1
[M-H]- 373.274824 197.7
[M+NH4]+ 392.315923 216.2
[M+K]+ 413.245258 193.3
[M+H-H2O]+ 357.279360 191.4
[M+HCOO]- 419.280301 201.4
[M+CH3COO]- 433.295951 217.9
[M+Na-2H]- 395.256766 193.0
[M]+ 374.28155142 189.7
[M]- 374.28264858 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.