CID 490921

2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]acetic acid

Structural Information

Molecular Formula
C21H22N4O3
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC(=O)O)N=C2C4=CC=CC=N4
InChI
InChI=1S/C21H22N4O3/c26-19(27)13-23-21(28)14-9-10-18-17(12-14)24-20(16-8-4-5-11-22-16)25(18)15-6-2-1-3-7-15/h4-5,8-12,15H,1-3,6-7,13H2,(H,23,28)(H,26,27)
InChIKey
ODBCELCMKRUXAA-UHFFFAOYSA-N
Compound name
2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.1692 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.17648 188.0
[M+Na]+ 401.15842 192.8
[M-H]- 377.16192 193.1
[M+NH4]+ 396.20302 196.5
[M+K]+ 417.13236 187.0
[M+H-H2O]+ 361.16646 176.9
[M+HCOO]- 423.16740 203.3
[M+CH3COO]- 437.18305 195.8
[M+Na-2H]- 399.14387 189.2
[M]+ 378.16865 185.3
[M]- 378.16975 185.3
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.