Metabolite para-O-Sulfate rosiglitazone

Name

para-O-Sulfate rosiglitazone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 453.489
Monoisotopic: 453.066441357

Chemical Formula

C₁₈H₁₉N₃O₇S₂

InChI Key

WAGUBJKZLRLKGR-UHFFFAOYSA-N

InChI

InChI=1S/C18H19N3O7S2/c1-21(16-7-6-14(11-19-16)28-30(24,25)26)8-9-27-13-4-2-12(3-5-13)10-15-17(22)20-18(23)29-15/h2-7,11,15H,8-10H2,1H3,(H,20,22,23)(H,24,25,26)

IUPAC Name

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

SMILES

CN(CCOC1=CC=C(CC2SC(=O)NC2=O)C=C1)C1=CC=C(OS(O)(=O)=O)C=N1

Reactions

Rosiglitazone

para-Hydroxyrosiglitazone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0lei-4692100000-311ed262b8f0b1131893
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0090600000-9968866eaa13f3991b91
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00dl-4090000000-fef7eb93166fb13d999a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a5i-0349300000-01578e2911ce2072e2d2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001l-9342300000-de3dc3970fa9b5baf9c7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0f6x-9721100000-08ef8543243660917439
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001r-0931000000-2b3ef4ac6cec18b91d9f

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	195.58217	predicted	DeepCCS 1.0 (2019)
[M+H]+	197.94019	predicted	DeepCCS 1.0 (2019)
[M+Na]+	204.07213	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8022437

Predicted Properties

Property	Value	Source
Water Solubility	0.0233 mg/mL	ALOGPS
logP	0.78	ALOGPS
logP	-0.37	Chemaxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-3.5	Chemaxon
pKa (Strongest Basic)	5.75	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	135.13 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	109.76 m³·mol^-1	Chemaxon
Polarizability	44.5 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	Yes	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite para-O-Sulfate rosiglitazone

Structure for para-O-Sulfate rosiglitazone

Collision Cross Sections (CCS)