PubChemLite - Chembl88458 (C23H16Br2N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(=O)NC2=C(C=C(C=C2)Br)C(=O)O)CC(=O)NC3=C(C=C(C=C3)Br)C(=O)O

InChI

InChI=1S/C23H16Br2N2O6/c24-14-4-6-18(16(10-14)22(30)31)26-20(28)9-12-2-1-3-13(8-12)21(29)27-19-7-5-15(25)11-17(19)23(32)33/h1-8,10-11H,9H2,(H,26,28)(H,27,29)(H,30,31)(H,32,33)

InChIKey

RLLUGLRPWGPLPZ-UHFFFAOYSA-N

Compound name

5-bromo-2-[[2-[3-[(4-bromo-2-carboxyphenyl)carbamoyl]phenyl]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]+	574.94478	201.4
[M+Na]+	596.92672	205.3
[M-H]-	572.93022	209.2
[M+NH4]+	591.97132	208.0
[M+K]+	612.90066	190.6
[M+H-H2O]+	556.93476	204.3
[M+HCOO]-	618.93570	212.4
[M+CH3COO]-	632.95135	243.3
[M+Na-2H]-	594.91217	200.1
[M]+	573.93695	233.3
[M]-	573.93805	233.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.94478

201.4

[M+Na]+

596.92672

205.3

[M-H]-

572.93022

209.2

[M+NH4]+

591.97132

208.0

[M+K]+

612.90066

190.6

[M+H-H2O]+

556.93476

204.3

[M+HCOO]-

618.93570

212.4

[M+CH3COO]-

632.95135

243.3

[M+Na-2H]-

594.91217

200.1

[M]+

573.93695

233.3

[M]-

573.93805

233.3

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

Chembl88458

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe