Metabolite Phenoxyacetic acid derivative of rosiglitazone

Name

Phenoxyacetic acid derivative of rosiglitazone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

DZ9EYC9ZXE

CAS number

Not Available

Weight

Average: 281.284
Monoisotopic: 281.035793157

Chemical Formula

C₁₂H₁₁NO₅S

InChI Key

SXAASESEPRXRTR-UHFFFAOYSA-N

InChI

InChI=1S/C12H11NO5S/c14-10(15)6-18-8-3-1-7(2-4-8)5-9-11(16)13-12(17)19-9/h1-4,9H,5-6H2,(H,14,15)(H,13,16,17)

IUPAC Name

2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}acetic acid

SMILES

OC(=O)COC1=CC=C(CC2SC(=O)NC2=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-0090000000-dcad7b9fac86b04d21f1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0390000000-5d2476347dff81b3dbb9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-4090000000-046c98d0421907d983e5
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-052u-3940000000-488803a25626184c4c30
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-052f-9130000000-0abba5fde483da6c79b6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9830000000-450e78b7ed91959201de

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	174.7194176	predicted	DarkChem Lite v0.1.0
[M-H]-	158.4944	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.2839176	predicted	DarkChem Lite v0.1.0
[M+H]+	160.8524	predicted	DeepCCS 1.0 (2019)
[M+Na]+	174.4166176	predicted	DarkChem Lite v0.1.0
[M+Na]+	166.94554	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties