PubChemLite - Chembl410688 (C20H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CCCC1=NN(C(=O)C(=C1O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C)CCC(C)C

InChI

InChI=1S/C20H27N5O6S2/c1-5-6-15-18(26)17(20(27)25(22-15)10-9-12(2)3)19-21-14-8-7-13(23-32(4,28)29)11-16(14)33(30,31)24-19/h7-8,11-12,23,26H,5-6,9-10H2,1-4H3,(H,21,24)

InChIKey

FDIBFCOLLRLSSB-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-propylpyridazin-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]+	498.14758	210.1
[M+Na]+	520.12952	218.1
[M-H]-	496.13302	209.3
[M+NH4]+	515.17412	213.7
[M+K]+	536.10346	210.7
[M+H-H2O]+	480.13756	202.6
[M+HCOO]-	542.13850	212.2
[M+CH3COO]-	556.15415	236.1
[M+Na-2H]-	518.11497	213.0
[M]+	497.13975	216.0
[M]-	497.14085	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.14758

210.1

[M+Na]+

520.12952

218.1

[M-H]-

496.13302

209.3

[M+NH4]+

515.17412

213.7

[M+K]+

536.10346

210.7

[M+H-H2O]+

480.13756

202.6

[M+HCOO]-

542.13850

212.2

[M+CH3COO]-

556.15415

236.1

[M+Na-2H]-

518.11497

213.0

[M]+

497.13975

216.0

[M]-

497.14085

216.0

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

Chembl410688

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe