CID 490953

2-[[1-cyclohexyl-2-(2-pyridyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid

Structural Information

Molecular Formula
C29H30N4O5
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=N4)C5CCCCC5)OC
InChI
InChI=1S/C29H30N4O5/c1-37-24-14-12-18(17-25(24)38-2)26(29(35)36)32-28(34)19-11-13-23-22(16-19)31-27(21-10-6-7-15-30-21)33(23)20-8-4-3-5-9-20/h6-7,10-17,20,26H,3-5,8-9H2,1-2H3,(H,32,34)(H,35,36)
InChIKey
KVQKZPOIFZVYQW-UHFFFAOYSA-N
Compound name
2-[(1-cyclohexyl-2-pyridin-2-ylbenzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.2216 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.22888 220.7
[M+Na]+ 537.21082 223.2
[M-H]- 513.21432 228.6
[M+NH4]+ 532.25542 222.8
[M+K]+ 553.18476 218.4
[M+H-H2O]+ 497.21886 207.7
[M+HCOO]- 559.21980 233.2
[M+CH3COO]- 573.23545 225.8
[M+Na-2H]- 535.19627 218.2
[M]+ 514.22105 220.6
[M]- 514.22215 220.6
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.