PubChemLite - Nsc687764 (C24H19N5O8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C(=O)O)NCC(=O)NN2C=NC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC4=CC=CC=C4C(=O)O

InChI

InChI=1S/C24H19N5O8S/c30-21(12-25-18-7-3-1-5-15(18)23(32)33)27-29-13-26-19-10-9-14(11-17(19)22(29)31)38(36,37)28-20-8-4-2-6-16(20)24(34)35/h1-11,13,25,28H,12H2,(H,27,30)(H,32,33)(H,34,35)

InChIKey

PBXQKCPZPWVTBM-UHFFFAOYSA-N

Compound name

2-[[2-[[6-[(2-carboxyphenyl)sulfamoyl]-4-oxoquinazolin-3-yl]amino]-2-oxoethyl]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]+	538.10274	215.3
[M+Na]+	560.08468	218.7
[M-H]-	536.08818	220.5
[M+NH4]+	555.12928	215.2
[M+K]+	576.05862	215.1
[M+H-H2O]+	520.09272	204.7
[M+HCOO]-	582.09366	227.0
[M+CH3COO]-	596.10931	249.0
[M+Na-2H]-	558.07013	221.1
[M]+	537.09491	217.8
[M]-	537.09601	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.10274

215.3

[M+Na]+

560.08468

218.7

[M-H]-

536.08818

220.5

[M+NH4]+

555.12928

215.2

[M+K]+

576.05862

215.1

[M+H-H2O]+

520.09272

204.7

[M+HCOO]-

582.09366

227.0

[M+CH3COO]-

596.10931

249.0

[M+Na-2H]-

558.07013

221.1

[M]+

537.09491

217.8

[M]-

537.09601

217.8

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

Nsc687764

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe