PubChemLite - Chembl1231520 (C20H19N5O8S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(=O)(=O)NC2=CC3=C(C=C2)N=C(NC3=O)N

InChI

InChI=1S/C20H19N5O8S/c21-20-23-14-6-3-11(9-13(14)18(29)24-20)25-34(32,33)12-4-1-10(2-5-12)17(28)22-15(19(30)31)7-8-16(26)27/h1-6,9,15,25H,7-8H2,(H,22,28)(H,26,27)(H,30,31)(H3,21,23,24,29)/t15-/m0/s1

InChIKey

ILTMHHAQXFNQFZ-HNNXBMFYSA-N

Compound name

(2S)-2-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)sulfamoyl]benzoyl]amino]pentanedioic 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]+	490.10271	203.0
[M+Na]+	512.08465	205.5
[M-H]-	488.08815	203.1
[M+NH4]+	507.12925	204.3
[M+K]+	528.05859	202.2
[M+H-H2O]+	472.09269	194.2
[M+HCOO]-	534.09363	211.9
[M+CH3COO]-	548.10928	238.5
[M+Na-2H]-	510.07010	206.0
[M]+	489.09488	203.2
[M]-	489.09598	203.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.10271

203.0

[M+Na]+

512.08465

205.5

[M-H]-

488.08815

203.1

[M+NH4]+

507.12925

204.3

[M+K]+

528.05859

202.2

[M+H-H2O]+

472.09269

194.2

[M+HCOO]-

534.09363

211.9

[M+CH3COO]-

548.10928

238.5

[M+Na-2H]-

510.07010

206.0

[M]+

489.09488

203.2

[M]-

489.09598

203.2

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

Chembl1231520

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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