PubChemLite - Chembl457175 (C24H28N4O6S3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H28N4O6S3/c1-5-24(2,3)10-11-28-23(30)20(22(29)21(26-28)18-7-6-12-35-18)17-14-37(33,34)19-13-15(27-36(4,31)32)8-9-16(19)25-17/h6-9,12-14,25,27,29H,5,10-11H2,1-4H3

InChIKey

DPZQNJCPTZHGSQ-UHFFFAOYSA-N

Compound name

N-[3-[2-(3,3-dimethylpentyl)-5-hydroxy-3-oxo-6-thiophen-2-ylpyridazin-4-yl]-1,1-dioxo-4H-1lambda6,4-benzothiazin-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]+	565.12438	227.2
[M+Na]+	587.10632	234.8
[M-H]-	563.10982	229.7
[M+NH4]+	582.15092	231.2
[M+K]+	603.08026	226.1
[M+H-H2O]+	547.11436	221.6
[M+HCOO]-	609.11530	226.4
[M+CH3COO]-	623.13095	243.7
[M+Na-2H]-	585.09177	231.9
[M]+	564.11655	232.2
[M]-	564.11765	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

565.12438

227.2

[M+Na]+

587.10632

234.8

[M-H]-

563.10982

229.7

[M+NH4]+

582.15092

231.2

[M+K]+

603.08026

226.1

[M+H-H2O]+

547.11436

221.6

[M+HCOO]-

609.11530

226.4

[M+CH3COO]-

623.13095

243.7

[M+Na-2H]-

585.09177

231.9

[M]+

564.11655

232.2

[M]-

564.11765

232.2

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

Chembl457175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe