PubChemLite - Chembl437940 (C21H22FN5O6S2)

Structural Information

Molecular Formula

SMILES

CNS(=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/C21H22FN5O6S2/c1-23-35(32,33)16-11-14(22)7-6-13(16)12-25-21(29)18-19(28)17-15(5-4-8-24-17)20(26-18)27-9-2-3-10-34(27,30)31/h4-8,11,23,28H,2-3,9-10,12H2,1H3,(H,25,29)

InChIKey

MDXLFERPCWCEQE-UHFFFAOYSA-N

Compound name

5-(1,1-dioxothiazinan-2-yl)-N-[[4-fluoro-2-(methylsulfamoyl)phenyl]methyl]-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]+	524.10683	211.9
[M+Na]+	546.08877	218.1
[M-H]-	522.09227	214.3
[M+NH4]+	541.13337	215.2
[M+K]+	562.06271	211.3
[M+H-H2O]+	506.09681	202.2
[M+HCOO]-	568.09775	215.2
[M+CH3COO]-	582.11340	241.4
[M+Na-2H]-	544.07422	217.4
[M]+	523.09900	212.6
[M]-	523.10010	212.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.10683

211.9

[M+Na]+

546.08877

218.1

[M-H]-

522.09227

214.3

[M+NH4]+

541.13337

215.2

[M+K]+

562.06271

211.3

[M+H-H2O]+

506.09681

202.2

[M+HCOO]-

568.09775

215.2

[M+CH3COO]-

582.11340

241.4

[M+Na-2H]-

544.07422

217.4

[M]+

523.09900

212.6

[M]-

523.10010

212.6

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

Chembl437940

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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