PubChemLite - Schembl4069667 (C32H34N6)

Structural Information

Molecular Formula

SMILES

C1CC(C2=C(C1)C=CC=N2)N(CCC3=NC4=CC=CC=C4N3)CC5=CC=C(C=C5)CNCC6=CC=CC=N6

InChI

InChI=1S/C32H34N6/c1-2-11-29-28(10-1)36-31(37-29)17-20-38(30-12-5-7-26-8-6-19-35-32(26)30)23-25-15-13-24(14-16-25)21-33-22-27-9-3-4-18-34-27/h1-4,6,8-11,13-16,18-19,30,33H,5,7,12,17,20-23H2,(H,36,37)

InChIKey

WHPDQMKLUXKLEA-UHFFFAOYSA-N

Compound name

N-[2-(1H-benzimidazol-2-yl)ethyl]-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]+	503.29178	217.1
[M+Na]+	525.27372	219.7
[M-H]-	501.27722	224.3
[M+NH4]+	520.31832	219.5
[M+K]+	541.24766	209.5
[M+H-H2O]+	485.28176	201.6
[M+HCOO]-	547.28270	231.4
[M+CH3COO]-	561.29835	221.6
[M+Na-2H]-	523.25917	221.0
[M]+	502.28395	214.3
[M]-	502.28505	214.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.29178

217.1

[M+Na]+

525.27372

219.7

[M-H]-

501.27722

224.3

[M+NH4]+

520.31832

219.5

[M+K]+

541.24766

209.5

[M+H-H2O]+

485.28176

201.6

[M+HCOO]-

547.28270

231.4

[M+CH3COO]-

561.29835

221.6

[M+Na-2H]-

523.25917

221.0

[M]+

502.28395

214.3

[M]-

502.28505

214.3

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

Schembl4069667

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe