CID 490835

3-[[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(=C5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C31H33N5O5/c37-29(32-24-8-5-14-35(18-24)31(40)33-23-7-4-6-21(16-23)30(38)39)20-11-12-27-26(17-20)34-28(22-13-15-41-19-22)36(27)25-9-2-1-3-10-25/h4,6-7,11-13,15-17,19,24-25H,1-3,5,8-10,14,18H2,(H,32,37)(H,33,40)(H,38,39)
InChIKey
YHNRLOKNEORRPH-UHFFFAOYSA-N
Compound name
3-[[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

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.25545 223.8
[M+Na]+ 578.23739 223.2
[M-H]- 554.24089 235.1
[M+NH4]+ 573.28199 224.0
[M+K]+ 594.21133 219.5
[M+H-H2O]+ 538.24543 211.9
[M+HCOO]- 600.24637 234.1
[M+CH3COO]- 614.26202 227.7
[M+Na-2H]- 576.22284 218.3
[M]+ 555.24762 218.3
[M]- 555.24872 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.