CID 3012669

5-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)isophthalic acid

Structural Information

Molecular Formula
C32H32N4O7
SMILES
C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NC4(CCCC4)C(=O)NC5=CC(=CC(=C5)C(=O)O)C(=O)O)N=C2C6=COC=C6
InChI
InChI=1S/C32H32N4O7/c37-28(35-32(11-4-5-12-32)31(42)33-23-15-21(29(38)39)14-22(16-23)30(40)41)19-8-9-26-25(17-19)34-27(20-10-13-43-18-20)36(26)24-6-2-1-3-7-24/h8-10,13-18,24H,1-7,11-12H2,(H,33,42)(H,35,37)(H,38,39)(H,40,41)
InChIKey
CTGAZHLUVZRHHM-UHFFFAOYSA-N
Compound name
5-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

584.2271 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.23438 225.7
[M+Na]+ 607.21632 225.1
[M-H]- 583.21982 238.4
[M+NH4]+ 602.26092 229.1
[M+K]+ 623.19026 223.8
[M+H-H2O]+ 567.22436 217.4
[M+HCOO]- 629.22530 237.5
[M+CH3COO]- 643.24095 230.4
[M+Na-2H]- 605.20177 219.3
[M]+ 584.22655 223.1
[M]- 584.22765 223.1
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.