PubChemLite - 3-[1,1-dioxo-7-(4-pyridylsulfamoylamino)-4h-1$l^{6},2,4-benzothiadiazin-3-yl]-4-hydroxy-1-isopentyl-1,8-naphthyridin-2-one (C25H25N7O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)NC5=CC=NC=C5)O

InChI

InChI=1S/C25H25N7O6S2/c1-15(2)9-13-32-24-18(4-3-10-27-24)22(33)21(25(32)34)23-28-19-6-5-17(14-20(19)39(35,36)31-23)30-40(37,38)29-16-7-11-26-12-8-16/h3-8,10-12,14-15,30,33H,9,13H2,1-2H3,(H,26,29)(H,28,31)

InChIKey

CLATVPRFXSHUTM-UHFFFAOYSA-N

Compound name

3-[1,1-dioxo-7-(pyridin-4-ylsulfamoylamino)-4H-1lambda6,2,4-benzothiadiazin-3-yl]-4-hydroxy-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]+	584.13808	225.8
[M+Na]+	606.12002	233.3
[M-H]-	582.12352	227.4
[M+NH4]+	601.16462	224.5
[M+K]+	622.09396	225.0
[M+H-H2O]+	566.12806	216.4
[M+HCOO]-	628.12900	227.4
[M+CH3COO]-	642.14465	229.3
[M+Na-2H]-	604.10547	235.0
[M]+	583.13025	229.6
[M]-	583.13135	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.13808

225.8

[M+Na]+

606.12002

233.3

[M-H]-

582.12352

227.4

[M+NH4]+

601.16462

224.5

[M+K]+

622.09396

225.0

[M+H-H2O]+

566.12806

216.4

[M+HCOO]-

628.12900

227.4

[M+CH3COO]-

642.14465

229.3

[M+Na-2H]-

604.10547

235.0

[M]+

583.13025

229.6

[M]-

583.13135

229.6

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

3-[1,1-dioxo-7-(4-pyridylsulfamoylamino)-4h-1$l^{6},2,4-benzothiadiazin-3-yl]-4-hydroxy-1-isopentyl-1,8-naphthyridin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe