Metabolite N-Desmethyl glucuronide rosiglitazone

Name

N-Desmethyl glucuronide rosiglitazone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 535.524
Monoisotopic: 535.126064725

Chemical Formula

C₂₃H₂₅N₃O₁₀S

InChI Key

NLGMKXBTZZJJFK-UHFFFAOYSA-N

InChI

InChI=1S/C23H25N3O10S/c27-15-16(28)18(21(31)32)36-22(17(15)29)35-13-2-1-7-24-19(13)25-8-9-34-12-5-3-11(4-6-12)10-14-20(30)26-23(33)37-14/h1-7,14-18,22,27-29H,8-10H2,(H,24,25)(H,31,32)(H,26,30,33)

IUPAC Name

3,4,5-trihydroxy-6-({2-[(2-{4-[(4-hydroxy-2-oxo-2,5-dihydro-1,3-thiazol-5-yl)methyl]phenoxy}ethyl)amino]pyridin-3-yl}oxy)oxane-2-carboxylic acid

SMILES

OC1C(OC2=C(NCCOC3=CC=C(CC4SC(=O)N=C4O)C=C3)N=CC=C2)OC(C(O)C1O)C(O)=O

Reactions

Rosiglitazone

N-Desmethylrosiglitazone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dr-0729140000-b3aca0bac3c8a4e44b9c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0090000000-8f18c92ca2ea02439be4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-7631920000-29d4430001eb9848130a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0221920000-66ac32c9a5dfc4911405
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0792210000-76ad491d6b543ddb7936
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9100200000-a68fa5cef6dae3f35c40

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	217.25856	predicted	DeepCCS 1.0 (2019)
[M+H]+	219.61655	predicted	DeepCCS 1.0 (2019)
[M+Na]+	225.95961	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.286 mg/mL	ALOGPS
logP	1.04	ALOGPS
logP	-1.3	Chemaxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	3.09	Chemaxon
pKa (Strongest Basic)	6.24	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	13	Chemaxon
Hydrogen Donor Count	6	Chemaxon
Polar Surface Area	200.26 Å²	Chemaxon
Rotatable Bond Count	10	Chemaxon
Refractivity	127.87 m³·mol^-1	Chemaxon
Polarizability	51.64 Å³	Chemaxon
Number of Rings	4	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-Desmethyl glucuronide rosiglitazone

Structure for N-Desmethyl glucuronide rosiglitazone

Collision Cross Sections (CCS)