CID 490735

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

Structural Information

Molecular Formula
C28H29N3O4
SMILES
CC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)C
InChI
InChI=1S/C28H29N3O4/c1-17-8-9-19(14-18(17)2)25(28(33)34)30-27(32)20-10-11-24-23(15-20)29-26(21-12-13-35-16-21)31(24)22-6-4-3-5-7-22/h8-16,22,25H,3-7H2,1-2H3,(H,30,32)(H,33,34)
InChIKey
DHBGBXFGIXYVHV-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

471.21582 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.22310 213.0
[M+Na]+ 494.20504 216.7
[M-H]- 470.20854 223.8
[M+NH4]+ 489.24964 219.4
[M+K]+ 510.17898 212.6
[M+H-H2O]+ 454.21308 203.1
[M+HCOO]- 516.21402 227.4
[M+CH3COO]- 530.22967 220.1
[M+Na-2H]- 492.19049 207.8
[M]+ 471.21527 212.7
[M]- 471.21637 212.7
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.