CID 5284132

5beta-chola-3,11-dien-24-oic acid

Structural Information

Molecular Formula
C24H36O2
SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C=C[C@H]3[C@H]2CC[C@H]4[C@@]3(CCC=C4)C)C
InChI
InChI=1S/C24H36O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h4,6,13,15-21H,5,7-12,14H2,1-3H3,(H,25,26)/t16-,17+,18+,19-,20+,21+,23+,24-/m1/s1
InChIKey
JAPZTFSJMJNCBN-LVVAJZGHSA-N
Compound name
(4R)-4-[(5R,8S,9S,10S,13R,14S,17R)-10,13-dimethyl-2,5,6,7,8,9,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.27155 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.27883 193.6
[M+Na]+ 379.26077 196.2
[M-H]- 355.26427 195.7
[M+NH4]+ 374.30537 213.9
[M+K]+ 395.23471 190.2
[M+H-H2O]+ 339.26881 186.8
[M+HCOO]- 401.26975 200.8
[M+CH3COO]- 415.28540 216.3
[M+Na-2H]- 377.24622 190.9
[M]+ 356.27100 187.3
[M]- 356.27210 187.3
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.