CID 14312275

Norlithocholic acid

Structural Information

Molecular Formula
C23H38O3
SMILES
C[C@H](CC(=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/C23H38O3/c1-14(12-21(25)26)18-6-7-19-17-5-4-15-13-16(24)8-10-22(15,2)20(17)9-11-23(18,19)3/h14-20,24H,4-13H2,1-3H3,(H,25,26)/t14-,15-,16-,17+,18-,19+,20+,22+,23-/m1/s1
InChIKey
BIGINLZPDKMEPQ-RLEVVIJMSA-N
Compound name
(3R)-3-[(3R,5R,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]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

362.2821 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.28938 194.1
[M+Na]+ 385.27132 195.5
[M-H]- 361.27482 194.4
[M+NH4]+ 380.31592 213.6
[M+K]+ 401.24526 190.0
[M+H-H2O]+ 345.27936 188.6
[M+HCOO]- 407.28030 197.2
[M+CH3COO]- 421.29595 215.4
[M+Na-2H]- 383.25677 189.5
[M]+ 362.28155 184.9
[M]- 362.28265 184.9
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.