CID 490876

2-[[4-[[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]methyl]-1-piperidyl]methyl]benzoic acid

Structural Information

Molecular Formula
C32H36N4O4
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC4CCN(CC4)CC5=CC=CC=C5C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H36N4O4/c37-31(33-19-22-12-15-35(16-13-22)20-24-6-4-5-9-27(24)32(38)39)23-10-11-29-28(18-23)34-30(25-14-17-40-21-25)36(29)26-7-2-1-3-8-26/h4-6,9-11,14,17-18,21-22,26H,1-3,7-8,12-13,15-16,19-20H2,(H,33,37)(H,38,39)
InChIKey
KHNXPXXBPDUGIZ-UHFFFAOYSA-N
Compound name
2-[[4-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

540.2737 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.28098 226.1
[M+Na]+ 563.26292 226.3
[M-H]- 539.26642 236.9
[M+NH4]+ 558.30752 227.3
[M+K]+ 579.23686 221.0
[M+H-H2O]+ 523.27096 213.6
[M+HCOO]- 585.27190 235.6
[M+CH3COO]- 599.28755 230.1
[M+Na-2H]- 561.24837 219.1
[M]+ 540.27315 221.1
[M]- 540.27425 221.1
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.