PubChemLite - Chembl239976 (C21H22N4O5S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC(=C4N3)OC)O

InChI

InChI=1S/C21H22N4O5S/c1-12(2)9-11-25-20-13(6-5-10-22-20)18(26)16(21(25)27)19-23-17-14(30-3)7-4-8-15(17)31(28,29)24-19/h4-8,10,12,26H,9,11H2,1-3H3,(H,23,24)

InChIKey

PIAXGPDMUPORDF-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(5-methoxy-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(3-methylbutyl)-1,8-naphthyridin-2-one

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]+	443.13838	202.8
[M+Na]+	465.12032	213.4
[M-H]-	441.12382	204.0
[M+NH4]+	460.16492	209.9
[M+K]+	481.09426	206.5
[M+H-H2O]+	425.12836	193.0
[M+HCOO]-	487.12930	209.6
[M+CH3COO]-	501.14495	210.1
[M+Na-2H]-	463.10577	205.7
[M]+	442.13055	208.5
[M]-	442.13165	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.13838

202.8

[M+Na]+

465.12032

213.4

[M-H]-

441.12382

204.0

[M+NH4]+

460.16492

209.9

[M+K]+

481.09426

206.5

[M+H-H2O]+

425.12836

193.0

[M+HCOO]-

487.12930

209.6

[M+CH3COO]-

501.14495

210.1

[M+Na-2H]-

463.10577

205.7

[M]+

442.13055

208.5

[M]-

442.13165

208.5

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

Chembl239976

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe