PubChemLite - Chembl315782 (C24H18Br2N2O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)CC(=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/C24H18Br2N2O6/c25-15-4-6-19(17(11-15)23(31)32)27-21(29)9-13-2-1-3-14(8-13)10-22(30)28-20-7-5-16(26)12-18(20)24(33)34/h1-8,11-12H,9-10H2,(H,27,29)(H,28,30)(H,31,32)(H,33,34)

InChIKey

MZNYJVAMQKVRMR-UHFFFAOYSA-N

Compound name

5-bromo-2-[[2-[3-[2-(4-bromo-2-carboxyanilino)-2-oxoethyl]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]+	588.96048	205.2
[M+Na]+	610.94242	208.8
[M-H]-	586.94592	212.9
[M+NH4]+	605.98702	211.4
[M+K]+	626.91636	193.9
[M+H-H2O]+	570.95046	208.0
[M+HCOO]-	632.95140	215.9
[M+CH3COO]-	646.96705	245.5
[M+Na-2H]-	608.92787	203.5
[M]+	587.95265	237.4
[M]-	587.95375	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

588.96048

205.2

[M+Na]+

610.94242

208.8

[M-H]-

586.94592

212.9

[M+NH4]+

605.98702

211.4

[M+K]+

626.91636

193.9

[M+H-H2O]+

570.95046

208.0

[M+HCOO]-

632.95140

215.9

[M+CH3COO]-

646.96705

245.5

[M+Na-2H]-

608.92787

203.5

[M]+

587.95265

237.4

[M]-

587.95375

237.4

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

Chembl315782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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