PubChemLite - Chembl253216 (C24H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(S1)C2=NN(C(=O)C(=C2O)C3=NS(=O)(=O)C4=C(N3)C=CC(=C4)OCC(=O)N)CCC(C)(C)C

InChI

InChI=1S/C24H27N5O6S2/c1-13-5-8-16(36-13)20-21(31)19(23(32)29(27-20)10-9-24(2,3)4)22-26-15-7-6-14(35-12-18(25)30)11-17(15)37(33,34)28-22/h5-8,11,31H,9-10,12H2,1-4H3,(H2,25,30)(H,26,28)

InChIKey

CQZMTBCBUSLROY-UHFFFAOYSA-N

Compound name

2-[[3-[2-(3,3-dimethylbutyl)-5-hydroxy-6-(5-methylthiophen-2-yl)-3-oxopyridazin-4-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl]oxy]acetamide

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]+	546.14754	224.3
[M+Na]+	568.12948	232.7
[M-H]-	544.13298	227.1
[M+NH4]+	563.17408	227.8
[M+K]+	584.10342	225.6
[M+H-H2O]+	528.13752	217.4
[M+HCOO]-	590.13846	227.0
[M+CH3COO]-	604.15411	244.2
[M+Na-2H]-	566.11493	224.1
[M]+	545.13971	230.5
[M]-	545.14081	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.14754

224.3

[M+Na]+

568.12948

232.7

[M-H]-

544.13298

227.1

[M+NH4]+

563.17408

227.8

[M+K]+

584.10342

225.6

[M+H-H2O]+

528.13752

217.4

[M+HCOO]-

590.13846

227.0

[M+CH3COO]-

604.15411

244.2

[M+Na-2H]-

566.11493

224.1

[M]+

545.13971

230.5

[M]-

545.14081

230.5

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

Chembl253216

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe