PubChemLite - Schembl4939416 (C28H33N5)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=CC=C1CN2C3=CC=CC=C3N=C2CN(C)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C28H33N5/c1-31(2)18-22-10-4-5-11-23(22)19-33-25-15-7-6-14-24(25)30-27(33)20-32(3)26-16-8-12-21-13-9-17-29-28(21)26/h4-7,9-11,13-15,17,26H,8,12,16,18-20H2,1-3H3

InChIKey

UNDNNIKYHXHKQM-UHFFFAOYSA-N

Compound name

N-[[1-[[2-[(dimethylamino)methyl]phenyl]methyl]benzimidazol-2-yl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine

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]+	440.28088	210.5
[M+Na]+	462.26282	215.3
[M-H]-	438.26632	219.5
[M+NH4]+	457.30742	219.3
[M+K]+	478.23676	208.6
[M+H-H2O]+	422.27086	196.7
[M+HCOO]-	484.27180	228.5
[M+CH3COO]-	498.28745	218.0
[M+Na-2H]-	460.24827	212.2
[M]+	439.27305	212.1
[M]-	439.27415	212.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.28088

210.5

[M+Na]+

462.26282

215.3

[M-H]-

438.26632

219.5

[M+NH4]+

457.30742

219.3

[M+K]+

478.23676

208.6

[M+H-H2O]+

422.27086

196.7

[M+HCOO]-

484.27180

228.5

[M+CH3COO]-

498.28745

218.0

[M+Na-2H]-

460.24827

212.2

[M]+

439.27305

212.1

[M]-

439.27415

212.1

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

Schembl4939416

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe