PubChemLite - Benzeneacetic acid, a-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino-3,4-dimethoxy-, methyl ester (C29H31N3O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(C(=O)OC)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)OC

InChI

InChI=1S/C29H31N3O6/c1-35-24-12-10-18(16-25(24)36-2)26(29(34)37-3)31-28(33)19-9-11-23-22(15-19)30-27(20-13-14-38-17-20)32(23)21-7-5-4-6-8-21/h9-17,21,26H,4-8H2,1-3H3,(H,31,33)

InChIKey

AIOGNKGYMAEFSI-UHFFFAOYSA-N

Compound name

methyl 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-dimethoxyphenyl)acetate

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]+	518.22858	221.7
[M+Na]+	540.21052	224.7
[M-H]-	516.21402	233.7
[M+NH4]+	535.25512	226.7
[M+K]+	556.18446	223.0
[M+H-H2O]+	500.21856	211.1
[M+HCOO]-	562.21950	237.5
[M+CH3COO]-	576.23515	245.6
[M+Na-2H]-	538.19597	217.0
[M]+	517.22075	226.0
[M]-	517.22185	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.22858

221.7

[M+Na]+

540.21052

224.7

[M-H]-

516.21402

233.7

[M+NH4]+

535.25512

226.7

[M+K]+

556.18446

223.0

[M+H-H2O]+

500.21856

211.1

[M+HCOO]-

562.21950

237.5

[M+CH3COO]-

576.23515

245.6

[M+Na-2H]-

538.19597

217.0

[M]+

517.22075

226.0

[M]-

517.22185

226.0

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

Benzeneacetic acid, a-[[1-cyclohexyl-2-(3-furanyl)-1h-benzimidazol-5-yl]carbonyl]amino-3,4-dimethoxy-, methyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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