PubChemLite - Chembl457611 (C21H20N4O6S3)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)NC(=CS2(=O)=O)C3=C(C(=NN(C3=O)CC4CC4)C5=CC=CS5)O

InChI

InChI=1S/C21H20N4O6S3/c1-33(28,29)24-13-6-7-14-17(9-13)34(30,31)11-15(22-14)18-20(26)19(16-3-2-8-32-16)23-25(21(18)27)10-12-4-5-12/h2-3,6-9,11-12,22,24,26H,4-5,10H2,1H3

InChIKey

DZNZSACVKRJKHT-UHFFFAOYSA-N

Compound name

N-[3-[2-(cyclopropylmethyl)-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]+	521.06178	208.1
[M+Na]+	543.04372	218.0
[M-H]-	519.04722	213.6
[M+NH4]+	538.08832	209.5
[M+K]+	559.01766	208.3
[M+H-H2O]+	503.05176	203.8
[M+HCOO]-	565.05270	210.4
[M+CH3COO]-	579.06835	213.8
[M+Na-2H]-	541.02917	212.1
[M]+	520.05395	213.9
[M]-	520.05505	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.06178

208.1

[M+Na]+

543.04372

218.0

[M-H]-

519.04722

213.6

[M+NH4]+

538.08832

209.5

[M+K]+

559.01766

208.3

[M+H-H2O]+

503.05176

203.8

[M+HCOO]-

565.05270

210.4

[M+CH3COO]-

579.06835

213.8

[M+Na-2H]-

541.02917

212.1

[M]+

520.05395

213.9

[M]-

520.05505

213.9

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

Chembl457611

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe