PubChemLite - Schembl4072925 (C33H36N6)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CCCC3=NC4=CC=CC=C4N3)CC5=CC=C(C=C5)CNCC6=CC=CC=N6

InChI

InChI=1S/C33H36N6/c1-2-12-30-29(11-1)37-32(38-30)14-7-21-39(31-13-5-8-27-9-6-20-36-33(27)31)24-26-17-15-25(16-18-26)22-34-23-28-10-3-4-19-35-28/h1-4,6,9-12,15-20,31,34H,5,7-8,13-14,21-24H2,(H,37,38)

InChIKey

RTNSNXZDKKABAY-UHFFFAOYSA-N

Compound name

N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]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]+	517.30748	221.0
[M+Na]+	539.28942	223.1
[M-H]-	515.29292	228.0
[M+NH4]+	534.33402	222.8
[M+K]+	555.26336	212.7
[M+H-H2O]+	499.29746	205.3
[M+HCOO]-	561.29840	235.0
[M+CH3COO]-	575.31405	225.0
[M+Na-2H]-	537.27487	224.4
[M]+	516.29965	218.5
[M]-	516.30075	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.30748

221.0

[M+Na]+

539.28942

223.1

[M-H]-

515.29292

228.0

[M+NH4]+

534.33402

222.8

[M+K]+

555.26336

212.7

[M+H-H2O]+

499.29746

205.3

[M+HCOO]-

561.29840

235.0

[M+CH3COO]-

575.31405

225.0

[M+Na-2H]-

537.27487

224.4

[M]+

516.29965

218.5

[M]-

516.30075

218.5

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

Schembl4072925

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe