PubChemLite - Chembl409248 (C21H21N5O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=NS2(=O)=O)C3=C(C(=NN(C3=O)CCC4CC4)C5=CC=CS5)O

InChI

InChI=1S/C21H21N5O6S3/c1-34(29,30)24-13-6-7-14-16(11-13)35(31,32)25-20(22-14)17-19(27)18(15-3-2-10-33-15)23-26(21(17)28)9-8-12-4-5-12/h2-3,6-7,10-12,24,27H,4-5,8-9H2,1H3,(H,22,25)

InChIKey

RAUJPEFTKHITEB-UHFFFAOYSA-N

Compound name

N-[3-[2-(2-cyclopropylethyl)-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]+	536.07265	213.2
[M+Na]+	558.05459	223.2
[M-H]-	534.05809	217.6
[M+NH4]+	553.09919	212.9
[M+K]+	574.02853	213.0
[M+H-H2O]+	518.06263	208.8
[M+HCOO]-	580.06357	214.5
[M+CH3COO]-	594.07922	218.2
[M+Na-2H]-	556.04004	216.9
[M]+	535.06482	219.1
[M]-	535.06592	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.07265

213.2

[M+Na]+

558.05459

223.2

[M-H]-

534.05809

217.6

[M+NH4]+

553.09919

212.9

[M+K]+

574.02853

213.0

[M+H-H2O]+

518.06263

208.8

[M+HCOO]-

580.06357

214.5

[M+CH3COO]-

594.07922

218.2

[M+Na-2H]-

556.04004

216.9

[M]+

535.06482

219.1

[M]-

535.06592

219.1

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

Chembl409248

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe