PubChemLite - Chembl246048 (C22H23N3O6S2)

Structural Information

Molecular Formula

SMILES

CCCC1(C2=CC=CC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)O)C

InChI

InChI=1S/C22H23N3O6S2/c1-4-11-22(2)15-8-6-5-7-14(15)19(26)18(20(22)27)21-23-16-10-9-13(24-32(3,28)29)12-17(16)33(30,31)25-21/h5-10,12,24,26H,4,11H2,1-3H3,(H,23,25)

InChIKey

SMXHQQKWMTXJLJ-UHFFFAOYSA-N

Compound name

N-[3-(1-hydroxy-4-methyl-3-oxo-4-propylnaphthalen-2-yl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]methanesulfonamide

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]+	490.11008	206.5
[M+Na]+	512.09202	215.2
[M-H]-	488.09552	208.2
[M+NH4]+	507.13662	215.7
[M+K]+	528.06596	208.4
[M+H-H2O]+	472.10006	199.4
[M+HCOO]-	534.10100	209.7
[M+CH3COO]-	548.11665	233.7
[M+Na-2H]-	510.07747	214.3
[M]+	489.10225	211.5
[M]-	489.10335	211.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.11008

206.5

[M+Na]+

512.09202

215.2

[M-H]-

488.09552

208.2

[M+NH4]+

507.13662

215.7

[M+K]+

528.06596

208.4

[M+H-H2O]+

472.10006

199.4

[M+HCOO]-

534.10100

209.7

[M+CH3COO]-

548.11665

233.7

[M+Na-2H]-

510.07747

214.3

[M]+

489.10225

211.5

[M]-

489.10335

211.5

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

Chembl246048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe