PubChemLite - 5-[4-(1-carboxymethyl-2-oxo-propylcarbamoyl)-benzylsulfamoyl]-2-hydroxy-benzoic acid (C20H20N2O9S)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@H](CC(=O)O)NC(=O)C1=CC=C(C=C1)CNS(=O)(=O)C2=CC(=C(C=C2)O)C(=O)O

InChI

InChI=1S/C20H20N2O9S/c1-11(23)16(9-18(25)26)22-19(27)13-4-2-12(3-5-13)10-21-32(30,31)14-6-7-17(24)15(8-14)20(28)29/h2-8,16,21,24H,9-10H2,1H3,(H,22,27)(H,25,26)(H,28,29)/t16-/m0/s1

InChIKey

LBAHOXPDTNUYCX-INIZCTEOSA-N

Compound name

5-[[4-[[(2S)-1-carboxy-3-oxobutan-2-yl]carbamoyl]phenyl]methylsulfamoyl]-2-hydroxybenzoic 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]+	465.09624	199.9
[M+Na]+	487.07818	201.0
[M-H]-	463.08168	201.5
[M+NH4]+	482.12278	204.1
[M+K]+	503.05212	199.3
[M+H-H2O]+	447.08622	191.5
[M+HCOO]-	509.08716	210.4
[M+CH3COO]-	523.10281	230.9
[M+Na-2H]-	485.06363	198.2
[M]+	464.08841	202.1
[M]-	464.08951	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.09624

199.9

[M+Na]+

487.07818

201.0

[M-H]-

463.08168

201.5

[M+NH4]+

482.12278

204.1

[M+K]+

503.05212

199.3

[M+H-H2O]+

447.08622

191.5

[M+HCOO]-

509.08716

210.4

[M+CH3COO]-

523.10281

230.9

[M+Na-2H]-

485.06363

198.2

[M]+

464.08841

202.1

[M]-

464.08951

202.1

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

5-[4-(1-carboxymethyl-2-oxo-propylcarbamoyl)-benzylsulfamoyl]-2-hydroxy-benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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