PubChemLite - Chembl210050 (C27H28N6O6S2)

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)NCC5=CC=CC=C5)O

InChI

InChI=1S/C27H28N6O6S2/c1-17(2)12-14-33-26-20(9-6-13-28-26)24(34)23(27(33)35)25-30-21-11-10-19(15-22(21)40(36,37)32-25)31-41(38,39)29-16-18-7-4-3-5-8-18/h3-11,13,15,17,29,31,34H,12,14,16H2,1-2H3,(H,30,32)

InChIKey

MGHVKDXRIBJWRN-UHFFFAOYSA-N

Compound name

3-[7-(benzylsulfamoylamino)-1,1-dioxo-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]+	597.15848	229.8
[M+Na]+	619.14042	236.2
[M-H]-	595.14392	232.0
[M+NH4]+	614.18502	229.1
[M+K]+	635.11436	228.1
[M+H-H2O]+	579.14846	220.1
[M+HCOO]-	641.14940	231.9
[M+CH3COO]-	655.16505	233.1
[M+Na-2H]-	617.12587	238.1
[M]+	596.15065	233.7
[M]-	596.15175	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.15848

229.8

[M+Na]+

619.14042

236.2

[M-H]-

595.14392

232.0

[M+NH4]+

614.18502

229.1

[M+K]+

635.11436

228.1

[M+H-H2O]+

579.14846

220.1

[M+HCOO]-

641.14940

231.9

[M+CH3COO]-

655.16505

233.1

[M+Na-2H]-

617.12587

238.1

[M]+

596.15065

233.7

[M]-

596.15175

233.7

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

Chembl210050

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe