Metabolite ortho-Hydroxyrosiglitazone

Name

ortho-Hydroxyrosiglitazone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 373.426
Monoisotopic: 373.109626801

Chemical Formula

C₁₈H₁₉N₃O₄S

InChI Key

KQXWMUFVDAFGPU-UHFFFAOYSA-N

InChI

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

IUPAC Name

4-hydroxy-5-[(4-{2-[(3-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=C(O)C=CC=N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05g0-4932000000-7da5f4e50b59ced3de23
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0uk9-0916000000-aa00ef989a89ddaa6c12
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fk9-0295000000-98f5c2e7b1e4e3d7ee6c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zmi-0839000000-9125d2c81aa27c4ac640
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f89-3903000000-bc87a220cba1748bcf34
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udl-9626000000-5e596f1f91cd36e30894
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059i-2912000000-51699649f8b6080fc1bb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.967312	predicted	DarkChem Lite v0.1.0
[M-H]-	182.56541	predicted	DeepCCS 1.0 (2019)
[M+H]+	188.746412	predicted	DarkChem Lite v0.1.0
[M+H]+	184.92342	predicted	DeepCCS 1.0 (2019)
[M+Na]+	188.562912	predicted	DarkChem Lite v0.1.0
[M+Na]+	191.69547	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties