PubChemLite - Chembl312820 (C19H17Br2N3O6)

Structural Information

Molecular Formula

SMILES

CN(CC(=O)NC1=C(C=C(C=C1)Br)C(=O)O)CC(=O)NC2=C(C=C(C=C2)Br)C(=O)O

InChI

InChI=1S/C19H17Br2N3O6/c1-24(8-16(25)22-14-4-2-10(20)6-12(14)18(27)28)9-17(26)23-15-5-3-11(21)7-13(15)19(29)30/h2-7H,8-9H2,1H3,(H,22,25)(H,23,26)(H,27,28)(H,29,30)

InChIKey

GRACOZZKTDYBBH-UHFFFAOYSA-N

Compound name

5-bromo-2-[[2-[[2-(4-bromo-2-carboxyanilino)-2-oxoethyl]-methylamino]acetyl]amino]benzoic acid

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]+	541.95568	192.2
[M+Na]+	563.93762	195.9
[M-H]-	539.94112	198.5
[M+NH4]+	558.98222	200.2
[M+K]+	579.91156	181.1
[M+H-H2O]+	523.94566	194.2
[M+HCOO]-	585.94660	204.4
[M+CH3COO]-	599.96225	242.7
[M+Na-2H]-	561.92307	190.9
[M]+	540.94785	224.8
[M]-	540.94895	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.95568

192.2

[M+Na]+

563.93762

195.9

[M-H]-

539.94112

198.5

[M+NH4]+

558.98222

200.2

[M+K]+

579.91156

181.1

[M+H-H2O]+

523.94566

194.2

[M+HCOO]-

585.94660

204.4

[M+CH3COO]-

599.96225

242.7

[M+Na-2H]-

561.92307

190.9

[M]+

540.94785

224.8

[M]-

540.94895

224.8

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

Chembl312820

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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