Metabolite Fluoxetine glucuronide

Name
Fluoxetine glucuronide
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 485.4502
Monoisotopic: 485.166136806
Chemical Formula
C23H26F3NO7
InChI Key
ROQAUFRWFXOLOE-GDBUUVARSA-N
InChI
InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21?/m0/s1
IUPAC Name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amino]oxane-2-carboxylic acid
SMILES
CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03kj-2829500000-87e9531aaf02e9cb2696
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0439300000-24a829038bedfece5144
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-5982100000-04e6106544a1105ad64e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0913100000-68571fd9d3f67c1241cb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00ks-0925100000-9f58c4d9d54c7cf2a606
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-1900100000-5e02c4d234ce0705dcb0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-197.10335
predicted
DeepCCS 1.0 (2019)
[M+H]+199.05344
predicted
DeepCCS 1.0 (2019)
[M+Na]+205.52885
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.133 mg/mLALOGPS
logP2.36ALOGPS
logP-0.069Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)3.37Chemaxon
pKa (Strongest Basic)6.31Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area119.69 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity113.19 m3·mol-1Chemaxon
Polarizability45.73 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon