CID 101026764

Dinorlithocholic acid

Structural Information

Molecular Formula
C22H36O3
SMILES
C[C@@H]([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)C(=O)O
InChI
InChI=1S/C22H36O3/c1-13(20(24)25)17-6-7-18-16-5-4-14-12-15(23)8-10-21(14,2)19(16)9-11-22(17,18)3/h13-19,23H,4-12H2,1-3H3,(H,24,25)/t13-,14+,15+,16-,17+,18-,19-,21-,22+/m0/s1
InChIKey
MXPSDGOATJUNDN-SLUXPVAOSA-N
Compound name
(2S)-2-[(3R,5R,8R,9S,10S,13S,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]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.26645 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 189.7
[M+Na]+ 371.25567 191.7
[M-H]- 347.25917 190.3
[M+NH4]+ 366.30027 209.8
[M+K]+ 387.22961 186.4
[M+H-H2O]+ 331.26371 184.5
[M+HCOO]- 393.26465 193.2
[M+CH3COO]- 407.28030 212.5
[M+Na-2H]- 369.24112 185.7
[M]+ 348.26590 180.2
[M]- 348.26700 180.2
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.