Metabolite N-Desmethyl-ortho-hydroxy rosiglitazone

Name
N-Desmethyl-ortho-hydroxy rosiglitazone
Description
Not Available
Structure
Synonyms
Not Available
UNII
4M9C7Y2OLR
CAS number
Not Available
Weight
Average: 359.4
Monoisotopic: 359.093976737
Chemical Formula
C17H17N3O4S
InChI Key
GWVBGLUFILBNNY-UHFFFAOYSA-N
InChI
InChI=1S/C17H17N3O4S/c21-13-2-1-7-18-15(13)19-8-9-24-12-5-3-11(4-6-12)10-14-16(22)20-17(23)25-14/h1-7,14,21H,8-10H2,(H,18,19)(H,20,22,23)
IUPAC Name
5-[(4-{2-[(3-hydroxypyridin-2-yl)amino]ethoxy}phenyl)methyl]-1,3-thiazolidine-2,4-dione
SMILES
OC1=C(NCCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)N=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-1961000000-bdb89099b5ab84dcf743
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0109000000-1719ad310c317ce9580d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2093000000-dba40dc4ac830f32992f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-02a9-0964000000-5b0b776fdad9e9e0ce15
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-8391000000-28340deeaf4bc4ac0b29
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07d1-1941000000-218a9ef8e09a7c90d414
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9130000000-5c0d942ed66a00507f7d
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-195.1776764
predicted
DarkChem Lite v0.1.0
[M-H]-180.1556
predicted
DeepCCS 1.0 (2019)
[M+H]+194.2542764
predicted
DarkChem Lite v0.1.0
[M+H]+182.62315
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.4028764
predicted
DarkChem Lite v0.1.0
[M+Na]+189.51985
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060836
ChemSpider
32702400
ChEBI
169381
Predicted Properties
PropertyValueSource
Water Solubility0.0674 mg/mLALOGPS
logP2.33ALOGPS
logP1.41Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.39Chemaxon
pKa (Strongest Basic)7.01Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.55 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity95.54 m3·mol-1Chemaxon
Polarizability36.86 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon