PubChemLite - Nsc687759 (C25H25N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)OC)C(=O)N1NC(=O)CNC4=CC=C(C=C4)OC

InChI

InChI=1S/C25H25N5O6S/c1-16-27-23-13-12-21(37(33,34)29-18-6-10-20(36-3)11-7-18)14-22(23)25(32)30(16)28-24(31)15-26-17-4-8-19(35-2)9-5-17/h4-14,26,29H,15H2,1-3H3,(H,28,31)

InChIKey

VVFMQFQZTIEHIJ-UHFFFAOYSA-N

Compound name

2-(4-methoxyanilino)-N-[6-[(4-methoxyphenyl)sulfamoyl]-2-methyl-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]+	524.15978	221.1
[M+Na]+	546.14172	227.1
[M-H]-	522.14522	229.1
[M+NH4]+	541.18632	224.0
[M+K]+	562.11566	222.2
[M+H-H2O]+	506.14976	209.3
[M+HCOO]-	568.15070	236.7
[M+CH3COO]-	582.16635	251.2
[M+Na-2H]-	544.12717	226.7
[M]+	523.15195	227.4
[M]-	523.15305	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.15978

221.1

[M+Na]+

546.14172

227.1

[M-H]-

522.14522

229.1

[M+NH4]+

541.18632

224.0

[M+K]+

562.11566

222.2

[M+H-H2O]+

506.14976

209.3

[M+HCOO]-

568.15070

236.7

[M+CH3COO]-

582.16635

251.2

[M+Na-2H]-

544.12717

226.7

[M]+

523.15195

227.4

[M]-

523.15305

227.4

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

Nsc687759

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe