PubChemLite - Chembl404096 (C22H25N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)/C(=C/2\NC3=C(C=C(C=C3)NS(=O)(=O)C4CC4)S(=O)(=O)N2)/C(=O)C5=CC=CN51

InChI

InChI=1S/C22H25N5O6S2/c1-13(2)9-11-27-22(29)19(20(28)17-4-3-10-26(17)27)21-23-16-8-5-14(12-18(16)35(32,33)25-21)24-34(30,31)15-6-7-15/h3-5,8,10,12-13,15,23-25H,6-7,9,11H2,1-2H3/b21-19+

InChIKey

NTGAJMDIGVBCMU-XUTLUUPISA-N

Compound name

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]cyclopropanesulfonamide

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]+	520.13191	219.4
[M+Na]+	542.11385	229.6
[M-H]-	518.11735	222.6
[M+NH4]+	537.15845	220.4
[M+K]+	558.08779	219.9
[M+H-H2O]+	502.12189	214.6
[M+HCOO]-	564.12283	222.3
[M+CH3COO]-	578.13848	224.5
[M+Na-2H]-	540.09930	221.5
[M]+	519.12408	225.9
[M]-	519.12518	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.13191

219.4

[M+Na]+

542.11385

229.6

[M-H]-

518.11735

222.6

[M+NH4]+

537.15845

220.4

[M+K]+

558.08779

219.9

[M+H-H2O]+

502.12189

214.6

[M+HCOO]-

564.12283

222.3

[M+CH3COO]-

578.13848

224.5

[M+Na-2H]-

540.09930

221.5

[M]+

519.12408

225.9

[M]-

519.12518

225.9

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

Chembl404096

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe