Metabolite ortho-O-Sulfate rosiglitazone

Name
ortho-O-Sulfate rosiglitazone
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 453.489
Monoisotopic: 453.066441357
Chemical Formula
C18H19N3O7S2
InChI Key
ZVSPRKOUHTZIGH-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N3O7S2/c1-21(16-14(3-2-8-19-16)28-30(24,25)26)9-10-27-13-6-4-12(5-7-13)11-15-17(22)20-18(23)29-15/h2-8,15H,9-11H2,1H3,(H,20,22,23)(H,24,25,26)
IUPAC Name
{2-[(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=C(OS(O)(=O)=O)C=CC=N1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0lki-3893100000-5d537f4f362e7fdde618
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ue9-0390800000-b830e4ac4db37f046348
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2091100000-e1f48f0954b9ae7bf4af
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8i-0339300000-c08b43592fa2bb000dc0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-9442100000-2e989e115a9f3c826dcc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a5i-0931000000-b00631673c750e10978f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001m-9026000000-60bb29819d15d90224cf
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.6914005
predicted
DarkChem Lite v0.1.0
[M-H]-193.80028
predicted
DeepCCS 1.0 (2019)
[M+H]+198.2691005
predicted
DarkChem Lite v0.1.0
[M+H]+196.15831
predicted
DeepCCS 1.0 (2019)
[M+Na]+197.2639005
predicted
DarkChem Lite v0.1.0
[M+Na]+203.12627
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060858
ChemSpider
35031803
ChEBI
169855
Predicted Properties
PropertyValueSource
Water Solubility0.0267 mg/mLALOGPS
logP0.71ALOGPS
logP-0.37Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)-3.5Chemaxon
pKa (Strongest Basic)6.08Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area135.13 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity109.76 m3·mol-1Chemaxon
Polarizability43.53 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon