PubChemLite - Methyl 5-[4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]-2-furoate (C36H36N4O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=C(O1)C2=CC=C(C=C2)NC(=O)C3(CCCC3)NC(=O)C4=CC5=C(C=C4)N(C(=N5)C6=COC=C6)C7CCCCC7

InChI

InChI=1S/C36H36N4O6/c1-44-34(42)31-16-15-30(46-31)23-9-12-26(13-10-23)37-35(43)36(18-5-6-19-36)39-33(41)24-11-14-29-28(21-24)38-32(25-17-20-45-22-25)40(29)27-7-3-2-4-8-27/h9-17,20-22,27H,2-8,18-19H2,1H3,(H,37,43)(H,39,41)

InChIKey

AMIQVDKLPYCCSL-UHFFFAOYSA-N

Compound name

methyl 5-[4-[[1-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]cyclopentanecarbonyl]amino]phenyl]furan-2-carboxylate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	621.27078	232.0
[M+Na]+	643.25272	233.1
[M-H]-	619.25622	251.6
[M+NH4]+	638.29732	236.0
[M+K]+	659.22666	232.8
[M+H-H2O]+	603.26076	224.3
[M+HCOO]-	665.26170	248.5
[M+CH3COO]-	679.27735	238.4
[M+Na-2H]-	641.23817	224.4
[M]+	620.26295	234.2
[M]-	620.26405	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

621.27078

232.0

[M+Na]+

643.25272

233.1

[M-H]-

619.25622

251.6

[M+NH4]+

638.29732

236.0

[M+K]+

659.22666

232.8

[M+H-H2O]+

603.26076

224.3

[M+HCOO]-

665.26170

248.5

[M+CH3COO]-

679.27735

238.4

[M+Na-2H]-

641.23817

224.4

[M]+

620.26295

234.2

[M]-

620.26405

234.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Methyl 5-[4-({[1-({[1-cyclohexyl-2-(3-furyl)-1h-benzimidazol-5-yl]carbonyl}amino)cyclopentyl]carbonyl}amino)phenyl]-2-furoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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