PubChemLite - 1349796-36-6 (C31H29N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)C(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC4=CC=CC=C4N=C3NC5=CC(=CC(=C5)OC)OC)OC

InChI

InChI=1S/C31H29N5O6S/c1-19-9-10-20(15-28(19)42-4)31(37)33-21-11-13-25(14-12-21)43(38,39)36-30-29(34-26-7-5-6-8-27(26)35-30)32-22-16-23(40-2)18-24(17-22)41-3/h5-18H,1-4H3,(H,32,34)(H,33,37)(H,35,36)

InChIKey

HJSSPYJVWLTYHG-UHFFFAOYSA-N

Compound name

N-[4-[[3-(3,5-dimethoxyanilino)quinoxalin-2-yl]sulfamoyl]phenyl]-3-methoxy-4-methylbenzamide

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]+	600.19112	240.5
[M+Na]+	622.17306	245.1
[M-H]-	598.17656	250.9
[M+NH4]+	617.21766	239.7
[M+K]+	638.14700	240.3
[M+H-H2O]+	582.18110	226.8
[M+HCOO]-	644.18204	254.7
[M+CH3COO]-	658.19769	266.1
[M+Na-2H]-	620.15851	245.5
[M]+	599.18329	246.8
[M]-	599.18439	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

600.19112

240.5

[M+Na]+

622.17306

245.1

[M-H]-

598.17656

250.9

[M+NH4]+

617.21766

239.7

[M+K]+

638.14700

240.3

[M+H-H2O]+

582.18110

226.8

[M+HCOO]-

644.18204

254.7

[M+CH3COO]-

658.19769

266.1

[M+Na-2H]-

620.15851

245.5

[M]+

599.18329

246.8

[M]-

599.18439

246.8

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

1349796-36-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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