PubChemLite - Chembl261698 (C22H25N5O7S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H25N5O7S3/c1-22(2,34-3)9-10-27-21(29)17(19(28)18(24-27)15-6-5-11-35-15)20-23-14-8-7-13(25-36(4,30)31)12-16(14)37(32,33)26-20/h5-8,11-12,25,28H,9-10H2,1-4H3,(H,23,26)

InChIKey

NBTNSODBTHTPAF-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methoxy-3-methylbutyl)-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]+	568.09888	225.5
[M+Na]+	590.08082	233.4
[M-H]-	566.08432	227.2
[M+NH4]+	585.12542	227.9
[M+K]+	606.05476	225.5
[M+H-H2O]+	550.08886	220.0
[M+HCOO]-	612.08980	224.4
[M+CH3COO]-	626.10545	243.1
[M+Na-2H]-	588.06627	231.5
[M]+	567.09105	231.4
[M]-	567.09215	231.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.09888

225.5

[M+Na]+

590.08082

233.4

[M-H]-

566.08432

227.2

[M+NH4]+

585.12542

227.9

[M+K]+

606.05476

225.5

[M+H-H2O]+

550.08886

220.0

[M+HCOO]-

612.08980

224.4

[M+CH3COO]-

626.10545

243.1

[M+Na-2H]-

588.06627

231.5

[M]+

567.09105

231.4

[M]-

567.09215

231.4

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

Chembl261698

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe