Metabolite N-Despyridinyl rosiglitazone

Name

N-Despyridinyl rosiglitazone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 280.343
Monoisotopic: 280.088163078

Chemical Formula

C₁₃H₁₆N₂O₃S

InChI Key

BPSKNLFJDYBECE-UHFFFAOYSA-N

InChI

InChI=1S/C13H16N2O3S/c1-14-6-7-18-10-4-2-9(3-5-10)8-11-12(16)15-13(17)19-11/h2-5,11,14H,6-8H2,1H3,(H,15,16,17)

IUPAC Name

5-({4-[2-(methylamino)ethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

SMILES

CNCCOC1=CC=C(CC2SC(=O)NC2=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9220000000-6e2d7ccd05e832f79fce
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-a0dfb4aed473b99486b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-3e33e6eb6957050d2946
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0c0r-2890000000-b8a5a4d6a7ede6cf5671
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-7290000000-8f49258e60cf01ccd641
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0apl-5940000000-ea2f95c24bfe387272be
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fr6-7900000000-76997afc7bc5a6c9f448

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.539373	predicted	DarkChem Lite v0.1.0
[M-H]-	175.504673	predicted	DarkChem Lite v0.1.0
[M-H]-	160.2155	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.828673	predicted	DarkChem Lite v0.1.0
[M+H]+	175.886573	predicted	DarkChem Lite v0.1.0
[M+H]+	162.5735	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.723773	predicted	DarkChem Lite v0.1.0
[M+Na]+	175.657773	predicted	DarkChem Lite v0.1.0
[M+Na]+	168.66666	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties