CID 490826

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

Structural Information

Molecular Formula
C31H33N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCCN(C4)C(=O)NC5=CC=CC=C5C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C31H33N5O5/c37-29(32-22-7-6-15-35(18-22)31(40)34-25-11-5-4-10-24(25)30(38)39)20-12-13-27-26(17-20)33-28(21-14-16-41-19-21)36(27)23-8-2-1-3-9-23/h4-5,10-14,16-17,19,22-23H,1-3,6-9,15,18H2,(H,32,37)(H,34,40)(H,38,39)
InChIKey
FUILFLRDWBRVBB-UHFFFAOYSA-N
Compound name
2-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]piperidine-1-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

555.24817 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.255446 223.8
[M+Na]+ 578.237388 223.2
[M-H]- 554.240894 235.1
[M+NH4]+ 573.281993 224.0
[M+K]+ 594.211328 219.5
[M+H-H2O]+ 538.245430 211.9
[M+HCOO]- 600.246371 234.1
[M+CH3COO]- 614.262021 227.7
[M+Na-2H]- 576.222836 218.3
[M]+ 555.24762142 218.3
[M]- 555.24871858 218.3
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.