PubChemLite - Chembl247570 (C22H24FN5O6S2)

Structural Information

Molecular Formula

SMILES

CN(C)S(=O)(=O)C1=C(C=CC(=C1)F)CNC(=O)C2=C(C3=C(C=CC=N3)C(=N2)N4CCCCS4(=O)=O)O

InChI

InChI=1S/C22H24FN5O6S2/c1-27(2)36(33,34)17-12-15(23)8-7-14(17)13-25-22(30)19-20(29)18-16(6-5-9-24-18)21(26-19)28-10-3-4-11-35(28,31)32/h5-9,12,29H,3-4,10-11,13H2,1-2H3,(H,25,30)

InChIKey

YWFVTSHPZBFEBT-UHFFFAOYSA-N

Compound name

N-[[2-(dimethylsulfamoyl)-4-fluorophenyl]methyl]-5-(1,1-dioxothiazinan-2-yl)-8-hydroxy-1,6-naphthyridine-7-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]+	538.12251	215.6
[M+Na]+	560.10445	221.2
[M-H]-	536.10795	219.1
[M+NH4]+	555.14905	218.8
[M+K]+	576.07839	215.7
[M+H-H2O]+	520.11249	205.6
[M+HCOO]-	582.11343	218.9
[M+CH3COO]-	596.12908	246.9
[M+Na-2H]-	558.08990	220.1
[M]+	537.11468	217.7
[M]-	537.11578	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.12251

215.6

[M+Na]+

560.10445

221.2

[M-H]-

536.10795

219.1

[M+NH4]+

555.14905

218.8

[M+K]+

576.07839

215.7

[M+H-H2O]+

520.11249

205.6

[M+HCOO]-

582.11343

218.9

[M+CH3COO]-

596.12908

246.9

[M+Na-2H]-

558.08990

220.1

[M]+

537.11468

217.7

[M]-

537.11578

217.7

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

Chembl247570

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe