PubChemLite - N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4h-1,4-benzothiazin-7-yl}methanesulfonamide (C25H19F2N3O6S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=CS2(=O)=O)C3=C(C4=C(C=CC(=C4)F)N(C3=O)CC5=CC=C(C=C5)F)O

InChI

InChI=1S/C25H19F2N3O6S2/c1-37(33,34)29-17-7-8-19-22(11-17)38(35,36)13-20(28-19)23-24(31)18-10-16(27)6-9-21(18)30(25(23)32)12-14-2-4-15(26)5-3-14/h2-11,13,28-29,31H,12H2,1H3

InChIKey

SNCZSOMZWKLZNB-UHFFFAOYSA-N

Compound name

N-[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-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]+	560.07564	223.6
[M+Na]+	582.05758	233.9
[M-H]-	558.06108	226.7
[M+NH4]+	577.10218	227.8
[M+K]+	598.03152	225.1
[M+H-H2O]+	542.06562	212.6
[M+HCOO]-	604.06656	226.5
[M+CH3COO]-	618.08221	229.0
[M+Na-2H]-	580.04303	228.9
[M]+	559.06781	226.6
[M]-	559.06891	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.07564

223.6

[M+Na]+

582.05758

233.9

[M-H]-

558.06108

226.7

[M+NH4]+

577.10218

227.8

[M+K]+

598.03152

225.1

[M+H-H2O]+

542.06562

212.6

[M+HCOO]-

604.06656

226.5

[M+CH3COO]-

618.08221

229.0

[M+Na-2H]-

580.04303

228.9

[M]+

559.06781

226.6

[M]-

559.06891

226.6

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

N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4h-1,4-benzothiazin-7-yl}methanesulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe