PubChemLite - Chembl429676 (C22H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C(=O)/C(=C/2\NC3=C(C=C(C=C3)N(C)S(=O)(=O)C)S(=O)(=O)N2)/C(=O)C4=CC=CN41

InChI

InChI=1S/C22H27N5O6S2/c1-22(2,3)10-12-27-21(29)18(19(28)16-7-6-11-26(16)27)20-23-15-9-8-14(25(4)34(5,30)31)13-17(15)35(32,33)24-20/h6-9,11,13,23-24H,10,12H2,1-5H3/b20-18+

InChIKey

PARSMOQZCJWOSH-CZIZESTLSA-N

Compound name

N-[(3E)-3-[1-(3,3-dimethylbutyl)-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]-N-methylmethanesulfonamide

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]+	522.14754	221.3
[M+Na]+	544.12948	231.1
[M-H]-	520.13298	223.5
[M+NH4]+	539.17408	227.6
[M+K]+	560.10342	224.4
[M+H-H2O]+	504.13752	215.7
[M+HCOO]-	566.13846	223.9
[M+CH3COO]-	580.15411	239.5
[M+Na-2H]-	542.11493	225.9
[M]+	521.13971	227.9
[M]-	521.14081	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.14754

221.3

[M+Na]+

544.12948

231.1

[M-H]-

520.13298

223.5

[M+NH4]+

539.17408

227.6

[M+K]+

560.10342

224.4

[M+H-H2O]+

504.13752

215.7

[M+HCOO]-

566.13846

223.9

[M+CH3COO]-

580.15411

239.5

[M+Na-2H]-

542.11493

225.9

[M]+

521.13971

227.9

[M]-

521.14081

227.9

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

Chembl429676

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe