CID 71361462

Glycohyocholic acid

Structural Information

Molecular Formula
C26H43NO6
SMILES
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C26H43NO6/c1-14(4-7-20(29)27-13-21(30)31)16-5-6-17-22-18(9-11-25(16,17)2)26(3)10-8-15(28)12-19(26)23(32)24(22)33/h14-19,22-24,28,32-33H,4-13H2,1-3H3,(H,27,29)(H,30,31)/t14-,15-,16-,17+,18+,19+,22+,23-,24+,25-,26-/m1/s1
InChIKey
ZQYUKJFJPJDMMR-ZDWCHQGWSA-N
Compound name
2-[[(4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-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
1
Annotation Hits

0
References

77
Patents

465.30905 Da
Monoisotopic Mass

3.3
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