PubChemLite - Schembl4941120 (C32H34N6)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)CNCC4=CC=CC=N4)C5CCCC6=C5N=CC=C6

InChI

InChI=1S/C32H34N6/c1-37(30-13-6-8-26-9-7-19-35-32(26)30)23-31-36-28-11-2-3-12-29(28)38(31)22-25-16-14-24(15-17-25)20-33-21-27-10-4-5-18-34-27/h2-5,7,9-12,14-19,30,33H,6,8,13,20-23H2,1H3

InChIKey

SLDUKYQEMGDZLU-UHFFFAOYSA-N

Compound name

N-methyl-N-[[1-[[4-[(pyridin-2-ylmethylamino)methyl]phenyl]methyl]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]+	503.29178	221.6
[M+Na]+	525.27372	225.5
[M-H]-	501.27722	230.4
[M+NH4]+	520.31832	224.9
[M+K]+	541.24766	215.9
[M+H-H2O]+	485.28176	205.7
[M+HCOO]-	547.28270	237.2
[M+CH3COO]-	561.29835	226.8
[M+Na-2H]-	523.25917	224.6
[M]+	502.28395	220.8
[M]-	502.28505	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.29178

221.6

[M+Na]+

525.27372

225.5

[M-H]-

501.27722

230.4

[M+NH4]+

520.31832

224.9

[M+K]+

541.24766

215.9

[M+H-H2O]+

485.28176

205.7

[M+HCOO]-

547.28270

237.2

[M+CH3COO]-

561.29835

226.8

[M+Na-2H]-

523.25917

224.6

[M]+

502.28395

220.8

[M]-

502.28505

220.8

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

Schembl4941120

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe