Metabolite S-4'-hydroxybupropion glucuronide

Name
S-4'-hydroxybupropion glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 431.87
Monoisotopic: 431.1346945
Chemical Formula
C19H26ClNO8
InChI Key
PJVMORCDFQJQBG-IEGSMEOMSA-N
InChI
InChI=1S/C19H26ClNO8/c1-8(21-19(2,3)4)12(22)9-5-6-11(10(20)7-9)28-18-15(25)13(23)14(24)16(29-18)17(26)27/h5-8,13-16,18,21,23-25H,1-4H3,(H,26,27)/t8-,13-,14-,15+,16-,18?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-6-{4-[(2S)-2-(tert-butylamino)propanoyl]-2-chlorophenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
C[C@H](NC(C)(C)C)C(=O)C1=CC(Cl)=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pdi-0049200000-1b128384ce4eb470da08
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0221900000-e3c5c1cb32be09739074
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-2616cc6916334a10254f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-8935400000-36644fe26374a5302b8f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gx0-4696300000-9613bb6e68ec876bee2d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1961000000-127d873f78423363dde8
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.5573
predicted
DeepCCS 1.0 (2019)
[M+H]+200.49406
predicted
DeepCCS 1.0 (2019)
[M+Na]+207.6057
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.57 mg/mLALOGPS
logP1.04ALOGPS
logP-1.5Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)2.73Chemaxon
pKa (Strongest Basic)8.21Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area145.55 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity101.69 m3·mol-1Chemaxon
Polarizability41.64 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon