CID 490936

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

Structural Information

Molecular Formula
C31H33N3O6
SMILES
COC1=CC=C(C=C1)C2=NC3=C(N2C4CCCCC4)C=CC(=C3)C(=O)NC(C5=CC(=C(C=C5)OC)OC)C(=O)O
InChI
InChI=1S/C31H33N3O6/c1-38-23-13-9-19(10-14-23)29-32-24-17-21(11-15-25(24)34(29)22-7-5-4-6-8-22)30(35)33-28(31(36)37)20-12-16-26(39-2)27(18-20)40-3/h9-18,22,28H,4-8H2,1-3H3,(H,33,35)(H,36,37)
InChIKey
NHANHUWPZSTQKP-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(4-methoxyphenyl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.23694 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.24422 228.7
[M+Na]+ 566.22616 230.9
[M-H]- 542.22966 237.9
[M+NH4]+ 561.27076 231.1
[M+K]+ 582.20010 227.2
[M+H-H2O]+ 526.23420 216.3
[M+HCOO]- 588.23514 242.0
[M+CH3COO]- 602.25079 251.3
[M+Na-2H]- 564.21161 224.6
[M]+ 543.23639 230.6
[M]- 543.23749 230.6
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.