PubChemLite - Chembl399450 (C23H31N5O6S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)CCN1C(=O)C(=C(C(=N1)C(C)(C)C)O)C2=NS(=O)(=O)C3=C(N2)C=CC(=C3)OCC(=O)N

InChI

InChI=1S/C23H31N5O6S/c1-22(2,3)9-10-28-21(31)17(18(30)19(26-28)23(4,5)6)20-25-14-8-7-13(34-12-16(24)29)11-15(14)35(32,33)27-20/h7-8,11,30H,9-10,12H2,1-6H3,(H2,24,29)(H,25,27)

InChIKey

RQFQRKABMYZXJQ-UHFFFAOYSA-N

Compound name

2-[[3-[6-tert-butyl-2-(3,3-dimethylbutyl)-5-hydroxy-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]+	506.20678	222.0
[M+Na]+	528.18872	229.6
[M-H]-	504.19222	221.7
[M+NH4]+	523.23332	225.2
[M+K]+	544.16266	224.5
[M+H-H2O]+	488.19676	214.0
[M+HCOO]-	550.19770	225.9
[M+CH3COO]-	564.21335	240.5
[M+Na-2H]-	526.17417	224.2
[M]+	505.19895	227.3
[M]-	505.20005	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.20678

222.0

[M+Na]+

528.18872

229.6

[M-H]-

504.19222

221.7

[M+NH4]+

523.23332

225.2

[M+K]+

544.16266

224.5

[M+H-H2O]+

488.19676

214.0

[M+HCOO]-

550.19770

225.9

[M+CH3COO]-

564.21335

240.5

[M+Na-2H]-

526.17417

224.2

[M]+

505.19895

227.3

[M]-

505.20005

227.3

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

Chembl399450

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe