Metabolite Pioglitazone metabolite M-V

Name

Pioglitazone metabolite M-V

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

RK29UX2P6A

CAS number

Not Available

Weight

Average: 386.422
Monoisotopic: 386.093642386

Chemical Formula

C₁₉H₁₈N₂O₅S

InChI Key

OIQJTMMAMWFMQR-UHFFFAOYSA-N

InChI

InChI=1S/C19H18N2O5S/c22-17(23)10-13-1-4-14(20-11-13)7-8-26-15-5-2-12(3-6-15)9-16-18(24)21-19(25)27-16/h1-6,11,16H,7-10H2,(H,22,23)(H,21,24,25)

IUPAC Name

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

SMILES

OC(=O)CC1=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	splash10-00kr-0109000000-1de50c21b2bc246cf64e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000l-1109000000-d81886c68a17ae29f2ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0239000000-0067bca60911d2a131a0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-8429000000-3c215f100210567dbc41
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0g4u-2986000000-c80d066ee024c47c1244
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9802000000-a4afb1b627cf9a68a307

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	199.566981	predicted	DarkChem Lite v0.1.0
[M-H]-	187.12979	predicted	DeepCCS 1.0 (2019)
[M+H]+	198.913081	predicted	DarkChem Lite v0.1.0
[M+H]+	189.60263	predicted	DeepCCS 1.0 (2019)
[M+Na]+	198.054981	predicted	DarkChem Lite v0.1.0
[M+Na]+	197.3658	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties