PubChemLite - 2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-(3,4-diethoxyphenyl)acetic acid (C30H33N3O6)

Structural Information

Molecular Formula

SMILES

CCOC1=C(C=C(C=C1)C(C(=O)O)NC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=COC=C4)C5CCCCC5)OCC

InChI

InChI=1S/C30H33N3O6/c1-3-38-25-13-11-19(17-26(25)39-4-2)27(30(35)36)32-29(34)20-10-12-24-23(16-20)31-28(21-14-15-37-18-21)33(24)22-8-6-5-7-9-22/h10-18,22,27H,3-9H2,1-2H3,(H,32,34)(H,35,36)

InChIKey

AMVKQLPIKPXLSQ-UHFFFAOYSA-N

Compound name

2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-2-(3,4-diethoxyphenyl)acetic acid

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]+	532.24422	224.9
[M+Na]+	554.22616	226.9
[M-H]-	530.22966	235.3
[M+NH4]+	549.27076	228.5
[M+K]+	570.20010	224.3
[M+H-H2O]+	514.23420	214.4
[M+HCOO]-	576.23514	238.9
[M+CH3COO]-	590.25079	247.1
[M+Na-2H]-	552.21161	219.5
[M]+	531.23639	227.9
[M]-	531.23749	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.24422

224.9

[M+Na]+

554.22616

226.9

[M-H]-

530.22966

235.3

[M+NH4]+

549.27076

228.5

[M+K]+

570.20010

224.3

[M+H-H2O]+

514.23420

214.4

[M+HCOO]-

576.23514

238.9

[M+CH3COO]-

590.25079

247.1

[M+Na-2H]-

552.21161

219.5

[M]+

531.23639

227.9

[M]-

531.23749

227.9

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

2-[[1-cyclohexyl-2-(3-furyl)benzimidazole-5-carbonyl]amino]-2-(3,4-diethoxyphenyl)acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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