PubChemLite - Chembl550311 (C20H21N5O4S2)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1C2=NC(=NC=C2C(=C(C1=O)C3=NS(=O)(=O)C4=CC=CC=C4N3)O)SC

InChI

InChI=1S/C20H21N5O4S2/c1-11(2)8-9-25-18-12(10-21-20(23-18)30-3)16(26)15(19(25)27)17-22-13-6-4-5-7-14(13)31(28,29)24-17/h4-7,10-11,26H,8-9H2,1-3H3,(H,22,24)

InChIKey

QIVINONNYLESEE-UHFFFAOYSA-N

Compound name

6-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-5-hydroxy-8-(3-methylbutyl)-2-methylsulfanylpyrido[2,3-d]pyrimidin-7-one

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]+	460.11078	200.9
[M+Na]+	482.09272	212.0
[M-H]-	458.09622	200.2
[M+NH4]+	477.13732	206.5
[M+K]+	498.06666	203.0
[M+H-H2O]+	442.10076	192.8
[M+HCOO]-	504.10170	201.9
[M+CH3COO]-	518.11735	207.3
[M+Na-2H]-	480.07817	203.9
[M]+	459.10295	206.3
[M]-	459.10405	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.11078

200.9

[M+Na]+

482.09272

212.0

[M-H]-

458.09622

200.2

[M+NH4]+

477.13732

206.5

[M+K]+

498.06666

203.0

[M+H-H2O]+

442.10076

192.8

[M+HCOO]-

504.10170

201.9

[M+CH3COO]-

518.11735

207.3

[M+Na-2H]-

480.07817

203.9

[M]+

459.10295

206.3

[M]-

459.10405

206.3

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

Chembl550311

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe