PubChemLite - Chembl476967 (C22H32N6O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C(=N1)N(C)C(C)(C)C)O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)NS(=O)(=O)C

InChI

InChI=1S/C22H32N6O6S2/c1-13(2)10-11-28-21(30)17(18(29)20(24-28)27(6)22(3,4)5)19-23-15-9-8-14(25-35(7,31)32)12-16(15)36(33,34)26-19/h8-9,12-13,25,29H,10-11H2,1-7H3,(H,23,26)

InChIKey

MDDWDLDEOUMINN-UHFFFAOYSA-N

Compound name

N-[3-[6-[tert-butyl(methyl)amino]-5-hydroxy-2-(3-methylbutyl)-3-oxopyridazin-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]+	541.18978	221.1
[M+Na]+	563.17172	227.3
[M-H]-	539.17522	221.3
[M+NH4]+	558.21632	223.2
[M+K]+	579.14566	222.0
[M+H-H2O]+	523.17976	213.8
[M+HCOO]-	585.18070	222.4
[M+CH3COO]-	599.19635	249.6
[M+Na-2H]-	561.15717	225.8
[M]+	540.18195	227.4
[M]-	540.18305	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.18978

221.1

[M+Na]+

563.17172

227.3

[M-H]-

539.17522

221.3

[M+NH4]+

558.21632

223.2

[M+K]+

579.14566

222.0

[M+H-H2O]+

523.17976

213.8

[M+HCOO]-

585.18070

222.4

[M+CH3COO]-

599.19635

249.6

[M+Na-2H]-

561.15717

225.8

[M]+

540.18195

227.4

[M]-

540.18305

227.4

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

Chembl476967

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe