Metabolite Pioglitazone metabolite M-VI

Name

Pioglitazone metabolite M-VI

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Y3ETW7RPG7

CAS number

Not Available

Weight

Average: 372.395
Monoisotopic: 372.077992322

Chemical Formula

C₁₈H₁₆N₂O₅S

InChI Key

SLOBZACXYXBLIT-UHFFFAOYSA-N

InChI

InChI=1S/C18H16N2O5S/c21-16-15(26-18(24)20-16)9-11-1-5-14(6-2-11)25-8-7-13-4-3-12(10-19-13)17(22)23/h1-6,10,15H,7-9H2,(H,22,23)(H,20,21,24)

IUPAC Name

6-(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}ethyl)pyridine-3-carboxylic acid

SMILES

OC(=O)C1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0109000000-ae83a5f563b6f25b926e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-0019000000-5b29628cf8ec0bc2224f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053r-0839000000-42bccfde2dd1952434b4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ffx-6139000000-aa64798af2f8d6455edf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-107r-0922000000-bed2c5b3bb0a4cf28d3e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9501000000-cf2bcd87ea241335fd61

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	187.450738	predicted	DarkChem Lite v0.1.0
[M-H]-	182.8152	predicted	DeepCCS 1.0 (2019)
[M+H]+	186.048038	predicted	DarkChem Lite v0.1.0
[M+H]+	185.31654	predicted	DeepCCS 1.0 (2019)
[M+Na]+	185.793838	predicted	DarkChem Lite v0.1.0
[M+Na]+	193.52243	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties