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]+ 375.289376 197.3
[M+Na]+ 397.271318 198.7
[M-H]- 373.274824 197.5
[M+NH4]+ 392.315923 216.3
[M+K]+ 413.245258 192.4
[M+H-H2O]+ 357.279360 191.8
[M+HCOO]- 419.280301 200.3
[M+CH3COO]- 433.295951 217.0
[M+Na-2H]- 395.256766 192.3
[M]+ 374.28155142 187.7
[M]- 374.28264858 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.