PubChemLite - 3-(1,1-dioxo-1,4-dihydro-1-lamda ^6-benzo[1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(1-isopropyl-butylamino)-1h-[1,8]naphthyridin-2-one (C22H25N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

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

InChIKey

STHRYUYBTTYBIV-UHFFFAOYSA-N

Compound name

3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(2-methylhexan-3-ylamino)-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	205.0
[M+Na]+	478.15194	213.4
[M-H]-	454.15544	205.6
[M+NH4]+	473.19654	211.0
[M+K]+	494.12588	206.3
[M+H-H2O]+	438.15998	195.3
[M+HCOO]-	500.16092	211.4
[M+CH3COO]-	514.17657	211.3
[M+Na-2H]-	476.13739	208.3
[M]+	455.16217	208.1
[M]-	455.16327	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.17000

205.0

[M+Na]+

478.15194

213.4

[M-H]-

454.15544

205.6

[M+NH4]+

473.19654

211.0

[M+K]+

494.12588

206.3

[M+H-H2O]+

438.15998

195.3

[M+HCOO]-

500.16092

211.4

[M+CH3COO]-

514.17657

211.3

[M+Na-2H]-

476.13739

208.3

[M]+

455.16217

208.1

[M]-

455.16327

208.1

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-1,4-dihydro-1-lamda ^6-benzo[1,2,4]thiadiazin-3-yl)-4-hydroxy-1-(1-isopropyl-butylamino)-1h-[1,8]naphthyridin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe