PubChemLite - Chembl366941 (C28H30N4O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)CNC(=O)C2=CC3=C(C=C2)N(C(=N3)C4=CC=CC=N4)C5CCCCC5)OC

InChI

InChI=1S/C28H30N4O3/c1-34-25-14-11-19(16-26(25)35-2)18-30-28(33)20-12-13-24-23(17-20)31-27(22-10-6-7-15-29-22)32(24)21-8-4-3-5-9-21/h6-7,10-17,21H,3-5,8-9,18H2,1-2H3,(H,30,33)

InChIKey

BHTRHXPOZQPPSK-UHFFFAOYSA-N

Compound name

1-cyclohexyl-N-[(3,4-dimethoxyphenyl)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]+	471.23906	215.1
[M+Na]+	493.22100	219.8
[M-H]-	469.22450	224.2
[M+NH4]+	488.26560	220.2
[M+K]+	509.19494	213.0
[M+H-H2O]+	453.22904	201.4
[M+HCOO]-	515.22998	231.0
[M+CH3COO]-	529.24563	221.7
[M+Na-2H]-	491.20645	214.5
[M]+	470.23123	215.3
[M]-	470.23233	215.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.23906

215.1

[M+Na]+

493.22100

219.8

[M-H]-

469.22450

224.2

[M+NH4]+

488.26560

220.2

[M+K]+

509.19494

213.0

[M+H-H2O]+

453.22904

201.4

[M+HCOO]-

515.22998

231.0

[M+CH3COO]-

529.24563

221.7

[M+Na-2H]-

491.20645

214.5

[M]+

470.23123

215.3

[M]-

470.23233

215.3

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

Chembl366941

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe