PubChemLite - Chembl525553 (C20H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C(=O)C(=C(C2N1CCC2)O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C

InChI

InChI=1S/C20H27N5O6S2/c1-12(2)8-10-25-20(27)17(18(26)15-5-4-9-24(15)25)19-21-14-7-6-13(22-32(3,28)29)11-16(14)33(30,31)23-19/h6-7,11-12,15,22,26H,4-5,8-10H2,1-3H3,(H,21,23)

InChIKey

WVYWJPVQLJUDGR-UHFFFAOYSA-N

Compound name

N-[3-[4-hydroxy-1-(3-methylbutyl)-2-oxo-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazin-3-yl]-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]+	498.14758	209.5
[M+Na]+	520.12952	216.3
[M-H]-	496.13302	208.9
[M+NH4]+	515.17412	215.9
[M+K]+	536.10346	210.3
[M+H-H2O]+	480.13756	204.2
[M+HCOO]-	542.13850	208.5
[M+CH3COO]-	556.15415	235.1
[M+Na-2H]-	518.11497	211.2
[M]+	497.13975	212.3
[M]-	497.14085	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.14758

209.5

[M+Na]+

520.12952

216.3

[M-H]-

496.13302

208.9

[M+NH4]+

515.17412

215.9

[M+K]+

536.10346

210.3

[M+H-H2O]+

480.13756

204.2

[M+HCOO]-

542.13850

208.5

[M+CH3COO]-

556.15415

235.1

[M+Na-2H]-

518.11497

211.2

[M]+

497.13975

212.3

[M]-

497.14085

212.3

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

Chembl525553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe