Metabolite Pioglitazone metabolite M-II

Name

Pioglitazone metabolite M-II

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

M77TY40AOT

CAS number

Not Available

Weight

Average: 372.438
Monoisotopic: 372.114377828

Chemical Formula

C₁₉H₂₀N₂O₄S

InChI Key

RMTFRGFLVHAYCI-UHFFFAOYSA-N

InChI

InChI=1S/C19H20N2O4S/c1-2-12-5-8-15(20-10-12)16(22)11-25-14-6-3-13(4-7-14)9-17-18(23)21-19(24)26-17/h3-8,10,16-17,22H,2,9,11H2,1H3,(H,21,23,24)

IUPAC Name

5-({4-[2-(5-ethylpyridin-2-yl)-2-hydroxyethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

SMILES

CCC1=CN=C(C=C1)C(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	splash10-00di-0109000000-e466d8f64bb6b0dd70ae
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0009000000-956f645ee5dd098169b9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fef-7549000000-9ab00a495c8d6f131165
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zmi-0429000000-3a98e6a5cbe89f957f0d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-7962000000-1c48f7126fa55b327bd6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0089-1912000000-10b571b4062cf2a9b9eb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	197.1971128	predicted	DarkChem Lite v0.1.0
[M-H]-	182.44753	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.6199128	predicted	DarkChem Lite v0.1.0
[M+H]+	184.96535	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.4022128	predicted	DarkChem Lite v0.1.0
[M+Na]+	192.7954	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties