PubChemLite - Chembl498093 (C26H19F2N3O6S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN2C3=C(C=C(C=C3)F)C(=C(C2=O)C4=CS(=O)(=O)C5=C(N4)C=CC(=C5)OCC(=O)N)O)F

InChI

InChI=1S/C26H19F2N3O6S/c27-15-3-1-14(2-4-15)11-31-21-8-5-16(28)9-18(21)25(33)24(26(31)34)20-13-38(35,36)22-10-17(37-12-23(29)32)6-7-19(22)30-20/h1-10,13,30,33H,11-12H2,(H2,29,32)

InChIKey

XZAWEORYTJULSC-UHFFFAOYSA-N

Compound name

2-[[3-[6-fluoro-1-[(4-fluorophenyl)methyl]-4-hydroxy-2-oxoquinolin-3-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-7-yl]oxy]acetamide

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]+	540.10353	223.5
[M+Na]+	562.08547	233.4
[M-H]-	538.08897	227.1
[M+NH4]+	557.13007	227.9
[M+K]+	578.05941	225.7
[M+H-H2O]+	522.09351	210.8
[M+HCOO]-	584.09445	230.6
[M+CH3COO]-	598.11010	229.2
[M+Na-2H]-	560.07092	224.4
[M]+	539.09570	225.4
[M]-	539.09680	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.10353

223.5

[M+Na]+

562.08547

233.4

[M-H]-

538.08897

227.1

[M+NH4]+

557.13007

227.9

[M+K]+

578.05941

225.7

[M+H-H2O]+

522.09351

210.8

[M+HCOO]-

584.09445

230.6

[M+CH3COO]-

598.11010

229.2

[M+Na-2H]-

560.07092

224.4

[M]+

539.09570

225.4

[M]-

539.09680

225.4

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

Chembl498093

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe