PubChemLite - (oxalylbis(iminoethylene))bis((o-bromobenzyl)diethylammonium bromide) (C28H42Br2N4O2)

Structural Information

Molecular Formula

SMILES

CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Br)CC2=CC=CC=C2Br

InChI

InChI=1S/C28H40Br2N4O2/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

MXAMGQAITUATAA-UHFFFAOYSA-P

Compound name

(2-bromophenyl)methyl-[2-[[2-[2-[(2-bromophenyl)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]+	625.17478	234.1
[M+Na]+	647.15672	235.7
[M-H]-	623.16022	242.1
[M+NH4]+	642.20132	241.4
[M+K]+	663.13066	210.4
[M+H-H2O]+	607.16476	239.0
[M+HCOO]-	669.16570	246.0
[M+CH3COO]-	683.18135	250.4
[M+Na-2H]-	645.14217	237.8
[M]+	624.16695	267.5
[M]-	624.16805	267.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.17478

234.1

[M+Na]+

647.15672

235.7

[M-H]-

623.16022

242.1

[M+NH4]+

642.20132

241.4

[M+K]+

663.13066

210.4

[M+H-H2O]+

607.16476

239.0

[M+HCOO]-

669.16570

246.0

[M+CH3COO]-

683.18135

250.4

[M+Na-2H]-

645.14217

237.8

[M]+

624.16695

267.5

[M]-

624.16805

267.5

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

(oxalylbis(iminoethylene))bis((o-bromobenzyl)diethylammonium bromide)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe