PubChemLite - Chembl478017 (C22H30N6O6S2)

Structural Information

Molecular Formula

SMILES

CC1CCCN1C2=NN(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)NS(=O)(=O)C)CCC(C)C

InChI

InChI=1S/C22H30N6O6S2/c1-13(2)9-11-28-22(30)18(19(29)21(24-28)27-10-5-6-14(27)3)20-23-16-8-7-15(25-35(4,31)32)12-17(16)36(33,34)26-20/h7-8,12-14,25,29H,5-6,9-11H2,1-4H3,(H,23,26)

InChIKey

MPCXSAJVQRBYAR-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-(2-methylpyrrolidin-1-yl)-3-oxopyridazin-4-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]+	539.17408	220.6
[M+Na]+	561.15602	228.3
[M-H]-	537.15952	222.2
[M+NH4]+	556.20062	223.2
[M+K]+	577.12996	221.3
[M+H-H2O]+	521.16406	214.1
[M+HCOO]-	583.16500	220.8
[M+CH3COO]-	597.18065	242.7
[M+Na-2H]-	559.14147	220.5
[M]+	538.16625	224.4
[M]-	538.16735	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.17408

220.6

[M+Na]+

561.15602

228.3

[M-H]-

537.15952

222.2

[M+NH4]+

556.20062

223.2

[M+K]+

577.12996

221.3

[M+H-H2O]+

521.16406

214.1

[M+HCOO]-

583.16500

220.8

[M+CH3COO]-

597.18065

242.7

[M+Na-2H]-

559.14147

220.5

[M]+

538.16625

224.4

[M]-

538.16735

224.4

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

Chembl478017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe