Metabolite Viloxazine N-carbamoyl glucuronide

Name
Viloxazine N-carbamoyl glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 457.432
Monoisotopic: 457.158410693
Chemical Formula
C20H27NO11
InChI Key
UQUMJFFICCOBMP-UHFFFAOYSA-N
InChI
InChI=1S/C20H27NO11/c1-2-28-12-5-3-4-6-13(12)30-10-11-9-21(7-8-29-11)20(27)32-19-16(24)14(22)15(23)17(31-19)18(25)26/h3-6,11,14-17,19,22-24H,2,7-10H2,1H3,(H,25,26)
IUPAC Name
6-{2-[(2-ethoxyphenoxy)methyl]morpholine-4-carbonyloxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CCOC1=CC=CC=C1OCC1CN(CCO1)C(=O)OC1OC(C(O)C(O)C1O)C(O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0443900000-a4f25a3245351c587374
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0209100000-8ff6f2a2c4653545debe
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0911100000-bdb0203806621c075da0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0913300000-aec1cc29972e8ad2abc2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-0902100000-dd26187eaeaab64c0888
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-4934200000-81f99bd8583b51bca210
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.55074
predicted
DeepCCS 1.0 (2019)
[M+H]+196.90875
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.18585
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility5.31 mg/mLALOGPS
logP0.08ALOGPS
logP-0.37Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)3.27Chemaxon
pKa (Strongest Basic)-3.7Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area164.45 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity103.92 m3·mol-1Chemaxon
Polarizability44.87 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon