PubChemLite - Chembl534421 (C32H34N6)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)C(=NCC3=CC=CC=C3)N)C4=CC=C(C=C4)C(=NCC5=CC=CC=C5)N

InChI

InChI=1S/C32H34N6/c33-31(35-23-25-7-3-1-4-8-25)27-11-15-29(16-12-27)37-19-21-38(22-20-37)30-17-13-28(14-18-30)32(34)36-24-26-9-5-2-6-10-26/h1-18H,19-24H2,(H2,33,35)(H2,34,36)

InChIKey

TZWLGVNCPJMFDM-UHFFFAOYSA-N

Compound name

N'-benzyl-4-[4-[4-(N'-benzylcarbamimidoyl)phenyl]piperazin-1-yl]benzenecarboximidamide

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	221.5
[M+Na]+	525.27372	220.9
[M-H]-	501.27722	233.1
[M+NH4]+	520.31832	222.7
[M+K]+	541.24766	212.7
[M+H-H2O]+	485.28176	205.9
[M+HCOO]-	547.28270	240.0
[M+CH3COO]-	561.29835	225.7
[M+Na-2H]-	523.25917	222.4
[M]+	502.28395	212.8
[M]-	502.28505	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.29178

221.5

[M+Na]+

525.27372

220.9

[M-H]-

501.27722

233.1

[M+NH4]+

520.31832

222.7

[M+K]+

541.24766

212.7

[M+H-H2O]+

485.28176

205.9

[M+HCOO]-

547.28270

240.0

[M+CH3COO]-

561.29835

225.7

[M+Na-2H]-

523.25917

222.4

[M]+

502.28395

212.8

[M]-

502.28505

212.8

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

Chembl534421

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe