PubChemLite - Chembl403650 (C21H25N5O6S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25N5O6S2/c1-21(2,3)9-11-26-20(28)17(18(27)15-6-5-10-25(15)26)19-22-14-8-7-13(23-33(4,29)30)12-16(14)34(31,32)24-19/h5-8,10,12,22-24H,9,11H2,1-4H3/b19-17+

InChIKey

XNPWBCUXNPFFFD-HTXNQAPBSA-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]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	218.7
[M+Na]+	530.11385	229.0
[M-H]-	506.11735	219.7
[M+NH4]+	525.15845	225.1
[M+K]+	546.08779	221.1
[M+H-H2O]+	490.12189	213.3
[M+HCOO]-	552.12283	221.2
[M+CH3COO]-	566.13848	234.0
[M+Na-2H]-	528.09930	224.0
[M]+	507.12408	223.9
[M]-	507.12518	223.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.13191

218.7

[M+Na]+

530.11385

229.0

[M-H]-

506.11735

219.7

[M+NH4]+

525.15845

225.1

[M+K]+

546.08779

221.1

[M+H-H2O]+

490.12189

213.3

[M+HCOO]-

552.12283

221.2

[M+CH3COO]-

566.13848

234.0

[M+Na-2H]-

528.09930

224.0

[M]+

507.12408

223.9

[M]-

507.12518

223.9

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

Chembl403650

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe