PubChemLite - Chembl382176 (C29H32N6O2)

Structural Information

Molecular Formula

SMILES

CN(C)CCN1C2=CC=CC=C2N=C1CN3C4=CC=CC=C4N(C3=O)CC5=CC=C(C=C5)C(=O)N(C)C

InChI

InChI=1S/C29H32N6O2/c1-31(2)17-18-33-24-10-6-5-9-23(24)30-27(33)20-35-26-12-8-7-11-25(26)34(29(35)37)19-21-13-15-22(16-14-21)28(36)32(3)4/h5-16H,17-20H2,1-4H3

InChIKey

SVYKCTNVXJIYRM-UHFFFAOYSA-N

Compound name

4-[[3-[[1-[2-(dimethylamino)ethyl]benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]methyl]-N,N-dimethylbenzamide

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]+	497.26595	224.3
[M+Na]+	519.24789	232.6
[M-H]-	495.25139	235.0
[M+NH4]+	514.29249	231.9
[M+K]+	535.22183	226.7
[M+H-H2O]+	479.25593	211.8
[M+HCOO]-	541.25687	245.4
[M+CH3COO]-	555.27252	232.7
[M+Na-2H]-	517.23334	223.3
[M]+	496.25812	233.5
[M]-	496.25922	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.26595

224.3

[M+Na]+

519.24789

232.6

[M-H]-

495.25139

235.0

[M+NH4]+

514.29249

231.9

[M+K]+

535.22183

226.7

[M+H-H2O]+

479.25593

211.8

[M+HCOO]-

541.25687

245.4

[M+CH3COO]-

555.27252

232.7

[M+Na-2H]-

517.23334

223.3

[M]+

496.25812

233.5

[M]-

496.25922

233.5

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

Chembl382176

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe