PubChemLite - Nsc687766 (C26H25N7O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC=C(C=C1)NCC(=O)NN2C=NC3=C(C2=O)C=C(C=C3)S(=O)(=O)NC4=CC=C(C=C4)NC(=O)C

InChI

InChI=1S/C26H25N7O6S/c1-16(34)29-19-5-3-18(4-6-19)27-14-25(36)31-33-15-28-24-12-11-22(13-23(24)26(33)37)40(38,39)32-21-9-7-20(8-10-21)30-17(2)35/h3-13,15,27,32H,14H2,1-2H3,(H,29,34)(H,30,35)(H,31,36)

InChIKey

DLEVJWPCUKRUFF-UHFFFAOYSA-N

Compound name

2-(4-acetamidoanilino)-N-[6-[(4-acetamidophenyl)sulfamoyl]-4-oxoquinazolin-3-yl]acetamide

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]+	564.16598	224.7
[M+Na]+	586.14792	227.3
[M-H]-	562.15142	232.0
[M+NH4]+	581.19252	224.7
[M+K]+	602.12186	223.4
[M+H-H2O]+	546.15596	213.1
[M+HCOO]-	608.15690	240.3
[M+CH3COO]-	622.17255	263.1
[M+Na-2H]-	584.13337	231.6
[M]+	563.15815	227.1
[M]-	563.15925	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.16598

224.7

[M+Na]+

586.14792

227.3

[M-H]-

562.15142

232.0

[M+NH4]+

581.19252

224.7

[M+K]+

602.12186

223.4

[M+H-H2O]+

546.15596

213.1

[M+HCOO]-

608.15690

240.3

[M+CH3COO]-

622.17255

263.1

[M+Na-2H]-

584.13337

231.6

[M]+

563.15815

227.1

[M]-

563.15925

227.1

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

Nsc687766

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe