PubChemLite - 1,8-naphthyridin-2(1h)-one, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(1-propylbutyl)amino]- (C22H25N5O4S)

Structural Information

Molecular Formula

SMILES

CCCC(CCC)NN1C2=C(C=CC=N2)C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O

InChI

InChI=1S/C22H25N5O4S/c1-3-8-14(9-4-2)25-27-21-15(10-7-13-23-21)19(28)18(22(27)29)20-24-16-11-5-6-12-17(16)32(30,31)26-20/h5-7,10-14,25,28H,3-4,8-9H2,1-2H3,(H,24,26)

InChIKey

WAGNENMZMGHZGJ-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-1-(heptan-4-ylamino)-4-hydroxy-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]+	456.17000	205.5
[M+Na]+	478.15194	214.3
[M-H]-	454.15544	206.1
[M+NH4]+	473.19654	211.6
[M+K]+	494.12588	206.4
[M+H-H2O]+	438.15998	195.4
[M+HCOO]-	500.16092	212.9
[M+CH3COO]-	514.17657	211.8
[M+Na-2H]-	476.13739	209.6
[M]+	455.16217	209.1
[M]-	455.16327	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.17000

205.5

[M+Na]+

478.15194

214.3

[M-H]-

454.15544

206.1

[M+NH4]+

473.19654

211.6

[M+K]+

494.12588

206.4

[M+H-H2O]+

438.15998

195.4

[M+HCOO]-

500.16092

212.9

[M+CH3COO]-

514.17657

211.8

[M+Na-2H]-

476.13739

209.6

[M]+

455.16217

209.1

[M]-

455.16327

209.1

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

1,8-naphthyridin-2(1h)-one, 3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-[(1-propylbutyl)amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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