Metabolite Milnacipran carbamoyl O-glucuronide

Name
Milnacipran carbamoyl O-glucuronide
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 466.487
Monoisotopic: 466.195130554
Chemical Formula
C22H30N2O9
InChI Key
CJQUAXXSVBPRHH-UHFFFAOYSA-N
InChI
InChI=1S/C22H30N2O9/c1-3-24(4-2)20(30)22(12-8-6-5-7-9-12)10-13(22)11-23-21(31)33-19-16(27)14(25)15(26)17(32-19)18(28)29/h5-9,13-17,19,25-27H,3-4,10-11H2,1-2H3,(H,23,31)(H,28,29)
IUPAC Name
6-[({[2-(diethylcarbamoyl)-2-phenylcyclopropyl]methyl}carbamoyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CCN(CC)C(=O)C1(CC1CNC(=O)OC1OC(C(O)C(O)C1O)C(O)=O)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0333900000-6e5bf6d68dc5991d424b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014s-7907100000-2306d33485f793bfdd0f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014m-0675900000-8f2844f2c424f4fdeede
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-7609100000-a8156a7c6be1d42d7050
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-8937000000-1ba3057cf191f269056d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-1913000000-614d0d2ed462eb8590d0
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.56789
predicted
DeepCCS 1.0 (2019)
[M+H]+202.92592
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.89323
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.99 mg/mLALOGPS
logP-0.18ALOGPS
logP-0.23Chemaxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.2Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area165.86 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity112.41 m3·mol-1Chemaxon
Polarizability47.26 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon