CID 10140

Glycocholic acid

Structural Information

Molecular Formula
C26H43NO6
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C26H43NO6/c1-14(4-7-22(31)27-13-23(32)33)17-5-6-18-24-19(12-21(30)26(17,18)3)25(2)9-8-16(28)10-15(25)11-20(24)29/h14-21,24,28-30H,4-13H2,1-3H3,(H,27,31)(H,32,33)/t14-,15+,16-,17-,18+,19+,20-,21+,24+,25+,26-/m1/s1
InChIKey
RFDAIACWWDREDC-FRVQLJSFSA-N
Compound name
2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

1030
References

43017
Patents

465.30905 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.31633 212.4
[M+Na]+ 488.29827 212.0
[M-H]- 464.30177 209.6
[M+NH4]+ 483.34287 226.1
[M+K]+ 504.27221 207.9
[M+H-H2O]+ 448.30631 208.8
[M+HCOO]- 510.30725 212.0
[M+CH3COO]- 524.32290 234.9
[M+Na-2H]- 486.28372 206.4
[M]+ 465.30850 204.6
[M]- 465.30960 204.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe