CID 490964

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

Structural Information

Molecular Formula
C30H31N3O5
SMILES
COC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=C4)C5CCCCC5)OC
InChI
InChI=1S/C30H31N3O5/c1-37-25-16-14-20(18-26(25)38-2)27(30(35)36)32-29(34)21-13-15-24-23(17-21)31-28(19-9-5-3-6-10-19)33(24)22-11-7-4-8-12-22/h3,5-6,9-10,13-18,22,27H,4,7-8,11-12H2,1-2H3,(H,32,34)(H,35,36)
InChIKey
IEGVMFXBBFDGNP-UHFFFAOYSA-N
Compound name
2-[(1-cyclohexyl-2-phenylbenzimidazole-5-carbonyl)amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.2264 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.23368 221.8
[M+Na]+ 536.21562 223.9
[M-H]- 512.21912 230.8
[M+NH4]+ 531.26022 225.3
[M+K]+ 552.18956 219.2
[M+H-H2O]+ 496.22366 209.4
[M+HCOO]- 558.22460 235.3
[M+CH3COO]- 572.24025 227.2
[M+Na-2H]- 534.20107 218.5
[M]+ 513.22585 221.5
[M]- 513.22695 221.5
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.