PubChemLite - 1-cyclohexyl-n-[(3,4-dihydroxyphenyl)methyl]-2-(2-pyridyl)benzimidazole-5-carboxamide (C26H26N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)N2C3=C(C=C(C=C3)C(=O)NCC4=CC(=C(C=C4)O)O)N=C2C5=CC=CC=N5

InChI

InChI=1S/C26H26N4O3/c31-23-12-9-17(14-24(23)32)16-28-26(33)18-10-11-22-21(15-18)29-25(20-8-4-5-13-27-20)30(22)19-6-2-1-3-7-19/h4-5,8-15,19,31-32H,1-3,6-7,16H2,(H,28,33)

InChIKey

AQJHENFUBKIFML-UHFFFAOYSA-N

Compound name

1-cyclohexyl-N-[(3,4-dihydroxyphenyl)methyl]-2-pyridin-2-ylbenzimidazole-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]+	443.20778	205.1
[M+Na]+	465.18972	210.0
[M-H]-	441.19322	212.1
[M+NH4]+	460.23432	210.2
[M+K]+	481.16366	202.2
[M+H-H2O]+	425.19776	192.8
[M+HCOO]-	487.19870	218.9
[M+CH3COO]-	501.21435	211.5
[M+Na-2H]-	463.17517	205.2
[M]+	442.19995	201.6
[M]-	442.20105	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.20778

205.1

[M+Na]+

465.18972

210.0

[M-H]-

441.19322

212.1

[M+NH4]+

460.23432

210.2

[M+K]+

481.16366

202.2

[M+H-H2O]+

425.19776

192.8

[M+HCOO]-

487.19870

218.9

[M+CH3COO]-

501.21435

211.5

[M+Na-2H]-

463.17517

205.2

[M]+

442.19995

201.6

[M]-

442.20105

201.6

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

1-cyclohexyl-n-[(3,4-dihydroxyphenyl)methyl]-2-(2-pyridyl)benzimidazole-5-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe