PubChemLite - Chembl254968 (C21H25N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(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/C21H25N5O6S2/c1-13(2)9-11-26-21(28)18(19(27)16-6-5-10-25(16)26)20-22-15-8-7-14(24(3)33(4,29)30)12-17(15)34(31,32)23-20/h5-8,10,12-13,22-23H,9,11H2,1-4H3/b20-18+

InChIKey

YQMBSSQCUDANQK-CZIZESTLSA-N

Compound name

N-methyl-N-[(3E)-3-[1-(3-methylbutyl)-2,4-dioxopyrrolo[1,2-b]pyridazin-3-ylidene]-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]+	508.13191	213.6
[M+Na]+	530.11385	223.4
[M-H]-	506.11735	215.8
[M+NH4]+	525.15845	220.4
[M+K]+	546.08779	216.7
[M+H-H2O]+	490.12189	207.8
[M+HCOO]-	552.12283	217.0
[M+CH3COO]-	566.13848	237.8
[M+Na-2H]-	528.09930	216.4
[M]+	507.12408	220.2
[M]-	507.12518	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13191

213.6

[M+Na]+

530.11385

223.4

[M-H]-

506.11735

215.8

[M+NH4]+

525.15845

220.4

[M+K]+

546.08779

216.7

[M+H-H2O]+

490.12189

207.8

[M+HCOO]-

552.12283

217.0

[M+CH3COO]-

566.13848

237.8

[M+Na-2H]-

528.09930

216.4

[M]+

507.12408

220.2

[M]-

507.12518

220.2

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

Chembl254968

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe