PubChemLite - 3cwj (C22H24N4O6S3)

Structural Information

Molecular Formula

SMILES

CC(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/C22H24N4O6S3/c1-13(2)8-9-26-22(28)19(21(27)20(24-26)17-5-4-10-33-17)16-12-35(31,32)18-11-14(25-34(3,29)30)6-7-15(18)23-16/h4-7,10-13,23,25,27H,8-9H2,1-3H3

InChIKey

NKZVGAIIVIHTCD-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-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]+	537.09308	216.8
[M+Na]+	559.07502	225.0
[M-H]-	535.07852	219.7
[M+NH4]+	554.11962	221.8
[M+K]+	575.04896	216.3
[M+H-H2O]+	519.08306	211.3
[M+HCOO]-	581.08400	217.0
[M+CH3COO]-	595.09965	238.8
[M+Na-2H]-	557.06047	220.0
[M]+	536.08525	221.4
[M]-	536.08635	221.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.09308

216.8

[M+Na]+

559.07502

225.0

[M-H]-

535.07852

219.7

[M+NH4]+

554.11962

221.8

[M+K]+

575.04896

216.3

[M+H-H2O]+

519.08306

211.3

[M+HCOO]-

581.08400

217.0

[M+CH3COO]-

595.09965

238.8

[M+Na-2H]-

557.06047

220.0

[M]+

536.08525

221.4

[M]-

536.08635

221.4

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

3cwj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe