Metabolite N-Desmethyl-ortho-O-sulfate rosiglitazone

Name

N-Desmethyl-ortho-O-sulfate rosiglitazone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 439.463
Monoisotopic: 439.050791293

Chemical Formula

C₁₇H₁₇N₃O₇S₂

InChI Key

HOMPAUSQZJYDFA-UHFFFAOYSA-N

InChI

InChI=1S/C17H17N3O7S2/c21-16-14(28-17(22)20-16)10-11-3-5-12(6-4-11)26-9-8-19-15-13(2-1-7-18-15)27-29(23,24)25/h1-7,14H,8-10H2,(H,18,19)(H,20,21,22)(H,23,24,25)

IUPAC Name

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

SMILES

OS(=O)(=O)OC1=C(NCCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=CC=C1

Reactions

Rosiglitazone

N-Desmethylrosiglitazone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0kmi-0898000000-a0db724364f70199e6e4
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0032900000-dd9a4587d96971408370
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00di-4090000000-8984dd0e49eeb5145560
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02fx-0159300000-55344886bda7009a62af
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9313000000-3fd1f3024d7e02f54937
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-02kl-0796100000-cfe42bab567039d7d26b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9001000000-f0c7eb963abd8c124b84

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	206.8535657	predicted	DarkChem Lite v0.1.0
[M-H]-	189.56128	predicted	DeepCCS 1.0 (2019)
[M+H]+	207.7506657	predicted	DarkChem Lite v0.1.0
[M+H]+	191.9193	predicted	DeepCCS 1.0 (2019)
[M+Na]+	206.8912657	predicted	DarkChem Lite v0.1.0
[M+Na]+	198.60771	predicted	DeepCCS 1.0 (2019)

External Links

Human Metabolome Database: HMDB0060837
ChemSpider: 35031799
ChEBI: 169854

Predicted Properties

Property	Value	Source
Water Solubility	0.0245 mg/mL	ALOGPS
logP	1.04	ALOGPS
logP	-1	Chemaxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-2.6	Chemaxon
pKa (Strongest Basic)	5.36	Chemaxon
Physiological Charge	-2	Chemaxon
Hydrogen Acceptor Count	8	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	143.92 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	105.53 m³·mol^-1	Chemaxon
Polarizability	41.99 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-Desmethyl-ortho-O-sulfate rosiglitazone

Structure for N-Desmethyl-ortho-O-sulfate rosiglitazone

Collision Cross Sections (CCS)