Metabolite R,R-threohydrobupropion glucuronide

Name
R,R-threohydrobupropion glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 417.88
Monoisotopic: 417.1554299
Chemical Formula
C19H28ClNO7
InChI Key
UHJXGGJVXVCTLU-ZIHYOJHRSA-N
InChI
InChI=1S/C19H28ClNO7/c1-9(21-19(2,3)4)15(10-6-5-7-11(20)8-10)27-18-14(24)12(22)13(23)16(28-18)17(25)26/h5-9,12-16,18,21-24H,1-4H3,(H,25,26)/t9-,12+,13+,14-,15+,16+,18?/m1/s1
IUPAC Name
(2S,3S,4S,5R)-6-[(1R,2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
C[C@@H](NC(C)(C)C)[C@H](OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(Cl)=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-029f-1669200000-bf04dfea1d503e624514
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-2190200000-eaf4bec0e8e3a05e4fd3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-3629200000-f4047b2db9ed7f725e6b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ll9-4921500000-e0f734285eb924dea25e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001r-9801000000-b9d41ca69a5b98e29ef6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-5922000000-d30088499255d196a1de
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.70775
predicted
DeepCCS 1.0 (2019)
[M+H]+200.60316
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.87537
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.9 mg/mLALOGPS
logP1.55ALOGPS
logP-0.95Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)3.18Chemaxon
pKa (Strongest Basic)9.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area128.48 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity100.58 m3·mol-1Chemaxon
Polarizability41.84 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon