PubChemLite - Ambenonium (C28H42Cl2N4O2)

Structural Information

Molecular Formula

SMILES

CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl

InChI

InChI=1S/C28H40Cl2N4O2/c1-5-33(6-2,21-23-13-9-11-15-25(23)29)19-17-31-27(35)28(36)32-18-20-34(7-3,8-4)22-24-14-10-12-16-26(24)30/h9-16H,5-8,17-22H2,1-4H3/p+2

InChIKey

OMHBPUNFVFNHJK-UHFFFAOYSA-P

Compound name

(2-chlorophenyl)methyl-[2-[[2-[2-[(2-chlorophenyl)methyl-diethylazaniumyl]ethylamino]-2-oxoacetyl]amino]ethyl]-diethylazanium

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]+	537.27578	233.4
[M+Na]+	559.25772	233.6
[M-H]-	535.26122	239.6
[M+NH4]+	554.30232	239.8
[M+K]+	575.23166	216.9
[M+H-H2O]+	519.26576	229.8
[M+HCOO]-	581.26670	244.6
[M+CH3COO]-	595.28235	245.7
[M+Na-2H]-	557.24317	238.2
[M]+	536.26795	238.0
[M]-	536.26905	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.27578

233.4

[M+Na]+

559.25772

233.6

[M-H]-

535.26122

239.6

[M+NH4]+

554.30232

239.8

[M+K]+

575.23166

216.9

[M+H-H2O]+

519.26576

229.8

[M+HCOO]-

581.26670

244.6

[M+CH3COO]-

595.28235

245.7

[M+Na-2H]-

557.24317

238.2

[M]+

536.26795

238.0

[M]-

536.26905

238.0

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

Ambenonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe