PubChemLite - Chembl577486 (C24H30N6O)

Structural Information

Molecular Formula

SMILES

CN1CCN(CC1)C(=O)C2=C3C(=CC=C2)NC(=N3)CN(C)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C24H30N6O/c1-28-12-14-30(15-13-28)24(31)18-8-4-9-19-23(18)27-21(26-19)16-29(2)20-10-3-6-17-7-5-11-25-22(17)20/h4-5,7-9,11,20H,3,6,10,12-16H2,1-2H3,(H,26,27)

InChIKey

HNEQUZWLILAGMA-UHFFFAOYSA-N

Compound name

(4-methylpiperazin-1-yl)-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]methanone

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]+	419.25538	203.1
[M+Na]+	441.23732	207.0
[M-H]-	417.24082	206.7
[M+NH4]+	436.28192	208.7
[M+K]+	457.21126	199.6
[M+H-H2O]+	401.24536	189.4
[M+HCOO]-	463.24630	212.1
[M+CH3COO]-	477.26195	208.4
[M+Na-2H]-	439.22277	202.6
[M]+	418.24755	198.1
[M]-	418.24865	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.25538

203.1

[M+Na]+

441.23732

207.0

[M-H]-

417.24082

206.7

[M+NH4]+

436.28192

208.7

[M+K]+

457.21126

199.6

[M+H-H2O]+

401.24536

189.4

[M+HCOO]-

463.24630

212.1

[M+CH3COO]-

477.26195

208.4

[M+Na-2H]-

439.22277

202.6

[M]+

418.24755

198.1

[M]-

418.24865

198.1

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

Chembl577486

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe