PubChemLite - N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide (C29H25N5O4S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=C(C=C5)OC

InChI

InChI=1S/C29H25N5O4S/c1-18-16-28(31-19(2)30-18)34-39(36,37)23-14-10-21(11-15-23)32-29(35)25-17-27(20-8-12-22(38-3)13-9-20)33-26-7-5-4-6-24(25)26/h4-17H,1-3H3,(H,32,35)(H,30,31,34)

InChIKey

UMZJJNKQLSLGOL-UHFFFAOYSA-N

Compound name

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

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]+	540.16998	229.8
[M+Na]+	562.15192	236.6
[M-H]-	538.15542	239.3
[M+NH4]+	557.19652	230.6
[M+K]+	578.12586	229.2
[M+H-H2O]+	522.15996	216.5
[M+HCOO]-	584.16090	242.3
[M+CH3COO]-	598.17655	235.6
[M+Na-2H]-	560.13737	234.5
[M]+	539.16215	233.5
[M]-	539.16325	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.16998

229.8

[M+Na]+

562.15192

236.6

[M-H]-

538.15542

239.3

[M+NH4]+

557.19652

230.6

[M+K]+

578.12586

229.2

[M+H-H2O]+

522.15996

216.5

[M+HCOO]-

584.16090

242.3

[M+CH3COO]-

598.17655

235.6

[M+Na-2H]-

560.13737

234.5

[M]+

539.16215

233.5

[M]-

539.16325

233.5

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

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(4-methoxyphenyl)quinoline-4-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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