PubChemLite - Chembl210760 (C21H24N6O6S2)

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)NC)O

InChI

InChI=1S/C21H24N6O6S2/c1-12(2)8-10-27-20-14(5-4-9-23-20)18(28)17(21(27)29)19-24-15-7-6-13(25-35(32,33)22-3)11-16(15)34(30,31)26-19/h4-7,9,11-12,22,25,28H,8,10H2,1-3H3,(H,24,26)

InChIKey

ZJNUNXIOAUAFSP-UHFFFAOYSA-N

Compound name

4-hydroxy-1-(3-methylbutyl)-3-[7-(methylsulfamoylamino)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl]-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]+	521.12718	212.8
[M+Na]+	543.10912	220.7
[M-H]-	519.11262	212.6
[M+NH4]+	538.15372	215.8
[M+K]+	559.08306	213.4
[M+H-H2O]+	503.11716	205.1
[M+HCOO]-	565.11810	215.4
[M+CH3COO]-	579.13375	242.7
[M+Na-2H]-	541.09457	220.6
[M]+	520.11935	217.6
[M]-	520.12045	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.12718

212.8

[M+Na]+

543.10912

220.7

[M-H]-

519.11262

212.6

[M+NH4]+

538.15372

215.8

[M+K]+

559.08306

213.4

[M+H-H2O]+

503.11716

205.1

[M+HCOO]-

565.11810

215.4

[M+CH3COO]-

579.13375

242.7

[M+Na-2H]-

541.09457

220.6

[M]+

520.11935

217.6

[M]-

520.12045

217.6

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

Chembl210760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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