PubChemLite - Chembl255901 (C20H22N6O6S3)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)C2=CN=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C20H22N6O6S3/c1-11(2)6-7-26-20(28)16(18(27)17(23-26)14-9-21-10-33-14)19-22-13-5-4-12(24-34(3,29)30)8-15(13)35(31,32)25-19/h4-5,8-11,24,27H,6-7H2,1-3H3,(H,22,25)

InChIKey

WYKRUZIJPIFDKJ-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-3-oxo-6-(1,3-thiazol-5-yl)pyridazin-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]+	539.08358	214.7
[M+Na]+	561.06552	224.0
[M-H]-	537.06902	215.9
[M+NH4]+	556.11012	217.3
[M+K]+	577.03946	215.0
[M+H-H2O]+	521.07356	209.5
[M+HCOO]-	583.07450	213.5
[M+CH3COO]-	597.09015	238.6
[M+Na-2H]-	559.05097	218.5
[M]+	538.07575	219.4
[M]-	538.07685	219.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.08358

214.7

[M+Na]+

561.06552

224.0

[M-H]-

537.06902

215.9

[M+NH4]+

556.11012

217.3

[M+K]+

577.03946

215.0

[M+H-H2O]+

521.07356

209.5

[M+HCOO]-

583.07450

213.5

[M+CH3COO]-

597.09015

238.6

[M+Na-2H]-

559.05097

218.5

[M]+

538.07575

219.4

[M]-

538.07685

219.4

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

Chembl255901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe