PubChemLite - Chembl478018 (C23H32N6O6S2)

Structural Information

Molecular Formula

SMILES

CC1CCCCN1C2=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/C23H32N6O6S2/c1-14(2)10-12-29-23(31)19(20(30)22(25-29)28-11-6-5-7-15(28)3)21-24-17-9-8-16(26-36(4,32)33)13-18(17)37(34,35)27-21/h8-9,13-15,26,30H,5-7,10-12H2,1-4H3,(H,24,27)

InChIKey

VITOZSFAXWNJSX-UHFFFAOYSA-N

Compound name

N-[3-[5-hydroxy-2-(3-methylbutyl)-6-(2-methylpiperidin-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]+	553.18978	223.2
[M+Na]+	575.17172	229.2
[M-H]-	551.17522	223.2
[M+NH4]+	570.21632	222.8
[M+K]+	591.14566	221.6
[M+H-H2O]+	535.17976	214.8
[M+HCOO]-	597.18070	220.6
[M+CH3COO]-	611.19635	246.5
[M+Na-2H]-	573.15717	224.8
[M]+	552.18195	224.7
[M]-	552.18305	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.18978

223.2

[M+Na]+

575.17172

229.2

[M-H]-

551.17522

223.2

[M+NH4]+

570.21632

222.8

[M+K]+

591.14566

221.6

[M+H-H2O]+

535.17976

214.8

[M+HCOO]-

597.18070

220.6

[M+CH3COO]-

611.19635

246.5

[M+Na-2H]-

573.15717

224.8

[M]+

552.18195

224.7

[M]-

552.18305

224.7

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

Chembl478018

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe