CID 490828

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

Structural Information

Molecular Formula
C30H31N5O5
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4CCN(C4)C(=O)NC5=CC=CC(=C5)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C30H31N5O5/c36-28(31-23-11-13-34(17-23)30(39)32-22-6-4-5-20(15-22)29(37)38)19-9-10-26-25(16-19)33-27(21-12-14-40-18-21)35(26)24-7-2-1-3-8-24/h4-6,9-10,12,14-16,18,23-24H,1-3,7-8,11,13,17H2,(H,31,36)(H,32,39)(H,37,38)
InChIKey
ACVYVMZPPQQWLM-UHFFFAOYSA-N
Compound name
3-[[3-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]pyrrolidine-1-carbonyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.23254 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.23982 218.5
[M+Na]+ 564.22176 219.0
[M-H]- 540.22526 231.4
[M+NH4]+ 559.26636 221.5
[M+K]+ 580.19570 216.0
[M+H-H2O]+ 524.22980 208.6
[M+HCOO]- 586.23074 231.7
[M+CH3COO]- 600.24639 223.9
[M+Na-2H]- 562.20721 211.7
[M]+ 541.23199 215.4
[M]- 541.23309 215.4
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.