CID 490755

2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-3-(2-naphthyl)propanoic acid

Structural Information

Molecular Formula
C31H29N3O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC(CC4=CC5=CC=CC=C5C=C4)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C31H29N3O4/c35-30(33-27(31(36)37)17-20-10-11-21-6-4-5-7-22(21)16-20)23-12-13-28-26(18-23)32-29(24-14-15-38-19-24)34(28)25-8-2-1-3-9-25/h4-7,10-16,18-19,25,27H,1-3,8-9,17H2,(H,33,35)(H,36,37)
InChIKey
GYSIPMWNJLHVBI-UHFFFAOYSA-N
Compound name
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-naphthalen-2-ylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.21582 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.22310 217.8
[M+Na]+ 530.20504 221.2
[M-H]- 506.20854 229.1
[M+NH4]+ 525.24964 223.0
[M+K]+ 546.17898 216.2
[M+H-H2O]+ 490.21308 207.0
[M+HCOO]- 552.21402 231.9
[M+CH3COO]- 566.22967 224.2
[M+Na-2H]- 528.19049 215.3
[M]+ 507.21527 217.9
[M]- 507.21637 217.9
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.