PubChemLite - 1-cyclohexyl-n-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-hydroxyphenyl)benzimidazole-5-carboxamide (C30H33N3O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=C(C=C4)O)C5CCCCC5)OC

InChI

InChI=1S/C30H33N3O4/c1-36-27-15-8-20(18-28(27)37-2)16-17-31-30(35)22-11-14-26-25(19-22)32-29(21-9-12-24(34)13-10-21)33(26)23-6-4-3-5-7-23/h8-15,18-19,23,34H,3-7,16-17H2,1-2H3,(H,31,35)

InChIKey

HNVVXEWQFZETIE-UHFFFAOYSA-N

Compound name

1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-hydroxyphenyl)benzimidazole-5-carboxamide

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]+	500.25438	222.4
[M+Na]+	522.23632	226.3
[M-H]-	498.23982	231.6
[M+NH4]+	517.28092	227.2
[M+K]+	538.21026	219.9
[M+H-H2O]+	482.24436	209.7
[M+HCOO]-	544.24530	237.6
[M+CH3COO]-	558.26095	228.5
[M+Na-2H]-	520.22177	220.0
[M]+	499.24655	222.9
[M]-	499.24765	222.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.25438

222.4

[M+Na]+

522.23632

226.3

[M-H]-

498.23982

231.6

[M+NH4]+

517.28092

227.2

[M+K]+

538.21026

219.9

[M+H-H2O]+

482.24436

209.7

[M+HCOO]-

544.24530

237.6

[M+CH3COO]-

558.26095

228.5

[M+Na-2H]-

520.22177

220.0

[M]+

499.24655

222.9

[M]-

499.24765

222.9

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

1-cyclohexyl-n-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-hydroxyphenyl)benzimidazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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