CID 490823

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

Structural Information

Molecular Formula
C32H35N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC4CCN(CC4)C(=O)NC5=CC=CC=C5C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H35N5O5/c38-30(33-19-21-12-15-36(16-13-21)32(41)35-26-9-5-4-8-25(26)31(39)40)22-10-11-28-27(18-22)34-29(23-14-17-42-20-23)37(28)24-6-2-1-3-7-24/h4-5,8-11,14,17-18,20-21,24H,1-3,6-7,12-13,15-16,19H2,(H,33,38)(H,35,41)(H,39,40)
InChIKey
CSZUBZPPYXCLTC-UHFFFAOYSA-N
Compound name
2-[[4-[[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]methyl]piperidine-1-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.2638 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.27108 227.7
[M+Na]+ 592.25302 226.6
[M-H]- 568.25652 238.8
[M+NH4]+ 587.29762 227.3
[M+K]+ 608.22696 222.7
[M+H-H2O]+ 552.26106 215.6
[M+HCOO]- 614.26200 237.6
[M+CH3COO]- 628.27765 231.2
[M+Na-2H]- 590.23847 221.7
[M]+ 569.26325 222.4
[M]- 569.26435 222.4
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.