PubChemLite - 84256-91-7 (C19H24BrN3O9)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CBr

InChI

InChI=1S/C19H24BrN3O9/c20-6-15(24)21-13-3-1-12(2-4-13)5-14(23(10-18(29)30)11-19(31)32)7-22(8-16(25)26)9-17(27)28/h1-4,14H,5-11H2,(H,21,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)

InChIKey

VOQPQBGCWBEYEV-UHFFFAOYSA-N

Compound name

2-[[2-[bis(carboxymethyl)amino]-3-[4-[(2-bromoacetyl)amino]phenyl]propyl]-(carboxymethyl)amino]acetic 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]+	518.07688	202.3
[M+Na]+	540.05882	202.5
[M-H]-	516.06232	203.3
[M+NH4]+	535.10342	231.9
[M+K]+	556.03276	195.0
[M+H-H2O]+	500.06686	196.8
[M+HCOO]-	562.06780	219.7
[M+CH3COO]-	576.08345	241.8
[M+Na-2H]-	538.04427	197.5
[M]+	517.06905	221.1
[M]-	517.07015	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.07688

202.3

[M+Na]+

540.05882

202.5

[M-H]-

516.06232

203.3

[M+NH4]+

535.10342

231.9

[M+K]+

556.03276

195.0

[M+H-H2O]+

500.06686

196.8

[M+HCOO]-

562.06780

219.7

[M+CH3COO]-

576.08345

241.8

[M+Na-2H]-

538.04427

197.5

[M]+

517.06905

221.1

[M]-

517.07015

221.1

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

84256-91-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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