PubChemLite - Chembl259741 (C22H25N5O6S3)

Structural Information

Molecular Formula

SMILES

CCC(C)(C)CN1C(=O)C(=C(C(=N1)C2=CC=CS2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C22H25N5O6S3/c1-5-22(2,3)12-27-21(29)17(19(28)18(24-27)15-7-6-10-34-15)20-23-14-9-8-13(25-35(4,30)31)11-16(14)36(32,33)26-20/h6-11,25,28H,5,12H2,1-4H3,(H,23,26)

InChIKey

YBXHIJLCHNVGMW-UHFFFAOYSA-N

Compound name

N-[3-[2-(2,2-dimethylbutyl)-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]+	552.10398	223.4
[M+Na]+	574.08592	232.0
[M-H]-	550.08942	225.2
[M+NH4]+	569.13052	226.6
[M+K]+	590.05986	223.2
[M+H-H2O]+	534.09396	218.0
[M+HCOO]-	596.09490	222.1
[M+CH3COO]-	610.11055	240.9
[M+Na-2H]-	572.07137	228.5
[M]+	551.09615	228.1
[M]-	551.09725	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.10398

223.4

[M+Na]+

574.08592

232.0

[M-H]-

550.08942

225.2

[M+NH4]+

569.13052

226.6

[M+K]+

590.05986

223.2

[M+H-H2O]+

534.09396

218.0

[M+HCOO]-

596.09490

222.1

[M+CH3COO]-

610.11055

240.9

[M+Na-2H]-

572.07137

228.5

[M]+

551.09615

228.1

[M]-

551.09725

228.1

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

Chembl259741

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe