PubChemLite - Chembl208822 (C24H28N6O9S2)

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)OCCOC)O

InChI

InChI=1S/C24H28N6O9S2/c1-14(2)8-10-30-22-16(5-4-9-25-22)20(31)19(23(30)32)21-26-17-7-6-15(13-18(17)40(34,35)28-21)27-41(36,37)29-24(33)39-12-11-38-3/h4-7,9,13-14,27,31H,8,10-12H2,1-3H3,(H,26,28)(H,29,33)

InChIKey

FIWMHCSUCYPICP-UHFFFAOYSA-N

Compound name

2-methoxyethyl N-[[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-1,8-naphthyridin-3-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]sulfamoyl]carbamate

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]+	609.14318	227.8
[M+Na]+	631.12512	232.2
[M-H]-	607.12862	226.8
[M+NH4]+	626.16972	226.5
[M+K]+	647.09906	227.6
[M+H-H2O]+	591.13316	219.7
[M+HCOO]-	653.13410	229.0
[M+CH3COO]-	667.14975	257.1
[M+Na-2H]-	629.11057	236.0
[M]+	608.13535	235.9
[M]-	608.13645	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

609.14318

227.8

[M+Na]+

631.12512

232.2

[M-H]-

607.12862

226.8

[M+NH4]+

626.16972

226.5

[M+K]+

647.09906

227.6

[M+H-H2O]+

591.13316

219.7

[M+HCOO]-

653.13410

229.0

[M+CH3COO]-

667.14975

257.1

[M+Na-2H]-

629.11057

236.0

[M]+

608.13535

235.9

[M]-

608.13645

235.9

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

Chembl208822

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe