PubChemLite - 1,8-naphthyridin-2(1h)-one, 1-[(cyclohexylmethyl)amino]-3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy- (C22H23N5O4S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CNN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O

InChI

InChI=1S/C22H23N5O4S/c28-19-15-9-6-12-23-21(15)27(24-13-14-7-2-1-3-8-14)22(29)18(19)20-25-16-10-4-5-11-17(16)32(30,31)26-20/h4-6,9-12,14,24,28H,1-3,7-8,13H2,(H,25,26)

InChIKey

RFSJVTROJBSSNF-UHFFFAOYSA-N

Compound name

1-(cyclohexylmethylamino)-3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-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]+	454.15434	203.1
[M+Na]+	476.13628	210.8
[M-H]-	452.13978	205.9
[M+NH4]+	471.18088	208.5
[M+K]+	492.11022	202.5
[M+H-H2O]+	436.14432	191.6
[M+HCOO]-	498.14526	208.7
[M+CH3COO]-	512.16091	208.8
[M+Na-2H]-	474.12173	207.7
[M]+	453.14651	200.7
[M]-	453.14761	200.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.15434

203.1

[M+Na]+

476.13628

210.8

[M-H]-

452.13978

205.9

[M+NH4]+

471.18088

208.5

[M+K]+

492.11022

202.5

[M+H-H2O]+

436.14432

191.6

[M+HCOO]-

498.14526

208.7

[M+CH3COO]-

512.16091

208.8

[M+Na-2H]-

474.12173

207.7

[M]+

453.14651

200.7

[M]-

453.14761

200.7

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, 1-[(cyclohexylmethyl)amino]-3-(1,1-dioxido-4h-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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