PubChemLite - Chembl241629 (C22H24N6O8S2)

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)OC)O

InChI

InChI=1S/C22H24N6O8S2/c1-12(2)8-10-28-20-14(5-4-9-23-20)18(29)17(21(28)30)19-24-15-7-6-13(11-16(15)37(32,33)26-19)25-38(34,35)27-22(31)36-3/h4-7,9,11-12,25,29H,8,10H2,1-3H3,(H,24,26)(H,27,31)

InChIKey

SKUQAJHWSSOGEA-UHFFFAOYSA-N

Compound name

methyl 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]+	565.11698	219.6
[M+Na]+	587.09892	225.7
[M-H]-	563.10242	219.1
[M+NH4]+	582.14352	220.3
[M+K]+	603.07286	220.3
[M+H-H2O]+	547.10696	211.9
[M+HCOO]-	609.10790	221.2
[M+CH3COO]-	623.12355	249.4
[M+Na-2H]-	585.08437	227.7
[M]+	564.10915	225.9
[M]-	564.11025	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.11698

219.6

[M+Na]+

587.09892

225.7

[M-H]-

563.10242

219.1

[M+NH4]+

582.14352

220.3

[M+K]+

603.07286

220.3

[M+H-H2O]+

547.10696

211.9

[M+HCOO]-

609.10790

221.2

[M+CH3COO]-

623.12355

249.4

[M+Na-2H]-

585.08437

227.7

[M]+

564.10915

225.9

[M]-

564.11025

225.9

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

Chembl241629

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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