PubChemLite - Chembl178076 (C29H32N4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H32N4O3/c1-35-26-14-11-20(18-27(26)36-2)15-17-31-29(34)21-12-13-25-24(19-21)32-28(23-10-6-7-16-30-23)33(25)22-8-4-3-5-9-22/h6-7,10-14,16,18-19,22H,3-5,8-9,15,17H2,1-2H3,(H,31,34)

InChIKey

CLLIKRHLEHADNX-UHFFFAOYSA-N

Compound name

1-cyclohexyl-N-[2-(3,4-dimethoxyphenyl)ethyl]-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]+	485.25472	219.3
[M+Na]+	507.23666	223.5
[M-H]-	483.24016	228.1
[M+NH4]+	502.28126	223.8
[M+K]+	523.21060	216.5
[M+H-H2O]+	467.24470	205.3
[M+HCOO]-	529.24564	234.8
[M+CH3COO]-	543.26129	225.4
[M+Na-2H]-	505.22211	218.2
[M]+	484.24689	219.8
[M]-	484.24799	219.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.25472

219.3

[M+Na]+

507.23666

223.5

[M-H]-

483.24016

228.1

[M+NH4]+

502.28126

223.8

[M+K]+

523.21060

216.5

[M+H-H2O]+

467.24470

205.3

[M+HCOO]-

529.24564

234.8

[M+CH3COO]-

543.26129

225.4

[M+Na-2H]-

505.22211

218.2

[M]+

484.24689

219.8

[M]-

484.24799

219.8

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

Chembl178076

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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