Metabolite para-Hydroxyrosiglitazone

Name

para-Hydroxyrosiglitazone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

005173PK6V

CAS number

Not Available

Weight

Average: 373.426
Monoisotopic: 373.109626801

Chemical Formula

C₁₈H₁₉N₃O₄S

InChI Key

AGQGGZNSVNKGDU-UHFFFAOYSA-N

InChI

InChI=1S/C18H19N3O4S/c1-21(16-7-4-13(22)11-19-16)8-9-25-14-5-2-12(3-6-14)10-15-17(23)20-18(24)26-15/h2-7,11,15,22H,8-10H2,1H3,(H,20,23,24)

IUPAC Name

4-hydroxy-5-[(4-{2-[(5-hydroxypyridin-2-yl)(methyl)amino]ethoxy}phenyl)methyl]-2,5-dihydro-1,3-thiazol-2-one

SMILES

CN(CCOC1=CC=C(CC2SC(=O)N=C2O)C=C1)C1=NC=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05g0-3942000000-fc10c40b90234178d99d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0819000000-f787f1718dd51eeaff03
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0092000000-05c3b91698d574529bf2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-1419000000-b158ad4dedacf8248b57
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ul3-2629000000-714cba5083178e9ccd35
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0k9i-1912000000-27e02f4a13fe958fc39c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-5910000000-8c240db4a83cbaa10b59

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.988712	predicted	DarkChem Lite v0.1.0
[M-H]-	197.431912	predicted	DarkChem Lite v0.1.0
[M-H]-	185.0922	predicted	DeepCCS 1.0 (2019)
[M+H]+	184.760412	predicted	DarkChem Lite v0.1.0
[M+H]+	194.348012	predicted	DarkChem Lite v0.1.0
[M+H]+	187.50903	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.012912	predicted	DarkChem Lite v0.1.0
[M+Na]+	194.397412	predicted	DarkChem Lite v0.1.0
[M+Na]+	195.27705	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties