PubChemLite - Nsc687783 (C25H26N4O9S2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=C(C=C2)S(=O)(=O)NC3=C(C=CC(=C3)OC)OC)C(=O)N1NS(=O)(=O)C4=C(C=CC(=C4)OC)OC

InChI

InChI=1S/C25H26N4O9S2/c1-15-26-20-9-8-18(39(31,32)27-21-12-16(35-2)6-10-22(21)37-4)14-19(20)25(30)29(15)28-40(33,34)24-13-17(36-3)7-11-23(24)38-5/h6-14,27-28H,1-5H3

InChIKey

HKXOFNRKPMNGOI-UHFFFAOYSA-N

Compound name

N-(2,5-dimethoxyphenyl)-3-[(2,5-dimethoxyphenyl)sulfonylamino]-2-methyl-4-oxoquinazoline-6-sulfonamide

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]+	591.12142	234.7
[M+Na]+	613.10336	241.0
[M-H]-	589.10686	241.9
[M+NH4]+	608.14796	235.1
[M+K]+	629.07730	237.0
[M+H-H2O]+	573.11140	223.6
[M+HCOO]-	635.11234	243.8
[M+CH3COO]-	649.12799	258.3
[M+Na-2H]-	611.08881	241.6
[M]+	590.11359	245.9
[M]-	590.11469	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.12142

234.7

[M+Na]+

613.10336

241.0

[M-H]-

589.10686

241.9

[M+NH4]+

608.14796

235.1

[M+K]+

629.07730

237.0

[M+H-H2O]+

573.11140

223.6

[M+HCOO]-

635.11234

243.8

[M+CH3COO]-

649.12799

258.3

[M+Na-2H]-

611.08881

241.6

[M]+

590.11359

245.9

[M]-

590.11469

245.9

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

Nsc687783

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe