PubChemLite - Chembl256741 (C22H23N5O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC4CCC4)C5=CC=CS5)O

InChI

InChI=1S/C22H23N5O6S3/c1-35(30,31)25-14-7-8-15-17(12-14)36(32,33)26-21(23-15)18-20(28)19(16-6-3-11-34-16)24-27(22(18)29)10-9-13-4-2-5-13/h3,6-8,11-13,25,28H,2,4-5,9-10H2,1H3,(H,23,26)

InChIKey

NGRZKFSNLAEIDT-UHFFFAOYSA-N

Compound name

N-[3-[2-(2-cyclobutylethyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-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]+	550.08833	215.1
[M+Na]+	572.07027	219.2
[M-H]-	548.07377	217.7
[M+NH4]+	567.11487	211.3
[M+K]+	588.04421	214.1
[M+H-H2O]+	532.07831	201.5
[M+HCOO]-	594.07925	213.1
[M+CH3COO]-	608.09490	218.2
[M+Na-2H]-	570.05572	217.1
[M]+	549.08050	224.8
[M]-	549.08160	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.08833

215.1

[M+Na]+

572.07027

219.2

[M-H]-

548.07377

217.7

[M+NH4]+

567.11487

211.3

[M+K]+

588.04421

214.1

[M+H-H2O]+

532.07831

201.5

[M+HCOO]-

594.07925

213.1

[M+CH3COO]-

608.09490

218.2

[M+Na-2H]-

570.05572

217.1

[M]+

549.08050

224.8

[M]-

549.08160

224.8

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

Chembl256741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe