PubChemLite - Chembl585892 (C20H19FN4O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(CCN(C3=O)CC4=CC=C(C=C4)F)O

InChI

InChI=1S/C20H19FN4O6S2/c1-32(28,29)23-14-6-7-15-17(10-14)33(30,31)24-19(22-15)18-16(26)8-9-25(20(18)27)11-12-2-4-13(21)5-3-12/h2-7,10,23,26H,8-9,11H2,1H3,(H,22,24)

InChIKey

GPPFWRAROBDUNB-UHFFFAOYSA-N

Compound name

N-[3-[1-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-2,3-dihydropyridin-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	495.08028	207.6
[M+Na]+	517.06222	215.8
[M-H]-	493.06572	209.3
[M+NH4]+	512.10682	212.0
[M+K]+	533.03616	207.7
[M+H-H2O]+	477.07026	198.4
[M+HCOO]-	539.07120	209.8
[M+CH3COO]-	553.08685	232.5
[M+Na-2H]-	515.04767	211.7
[M]+	494.07245	207.9
[M]-	494.07355	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.08028

207.6

[M+Na]+

517.06222

215.8

[M-H]-

493.06572

209.3

[M+NH4]+

512.10682

212.0

[M+K]+

533.03616

207.7

[M+H-H2O]+

477.07026

198.4

[M+HCOO]-

539.07120

209.8

[M+CH3COO]-

553.08685

232.5

[M+Na-2H]-

515.04767

211.7

[M]+

494.07245

207.9

[M]-

494.07355

207.9

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

Chembl585892

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe