PubChemLite - Chembl568661 (C26H35N5)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=C(C=CC=C2N1)CCCN3CCCCC3)C4CCCC5=C4N=CC=C5

InChI

InChI=1S/C26H35N5/c1-30(23-14-6-10-21-11-7-15-27-26(21)23)19-24-28-22-13-5-9-20(25(22)29-24)12-8-18-31-16-3-2-4-17-31/h5,7,9,11,13,15,23H,2-4,6,8,10,12,14,16-19H2,1H3,(H,28,29)

InChIKey

MKNFQYOGYHJLFR-UHFFFAOYSA-N

Compound name

N-methyl-N-[[4-(3-piperidin-1-ylpropyl)-1H-benzimidazol-2-yl]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]+	418.29653	203.3
[M+Na]+	440.27847	205.6
[M-H]-	416.28197	207.1
[M+NH4]+	435.32307	210.2
[M+K]+	456.25241	197.3
[M+H-H2O]+	400.28651	189.3
[M+HCOO]-	462.28745	213.6
[M+CH3COO]-	476.30310	208.5
[M+Na-2H]-	438.26392	203.3
[M]+	417.28870	197.9
[M]-	417.28980	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.29653

203.3

[M+Na]+

440.27847

205.6

[M-H]-

416.28197

207.1

[M+NH4]+

435.32307

210.2

[M+K]+

456.25241

197.3

[M+H-H2O]+

400.28651

189.3

[M+HCOO]-

462.28745

213.6

[M+CH3COO]-

476.30310

208.5

[M+Na-2H]-

438.26392

203.3

[M]+

417.28870

197.9

[M]-

417.28980

197.9

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

Chembl568661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe