Metabolite (4R,5S)-DM-6721

Name
(4R,5S)-DM-6721
Description
Not Available
Structure
Synonyms
Not Available
UNII
QEJ6V40GFN
CAS number
Not Available
Weight
Average: 482.456
Monoisotopic: 482.166471022
Chemical Formula
C23H25F3N2O6
InChI Key
KLVSNMXKCKZXKU-UNMCSNQZSA-N
InChI
InChI=1S/C23H25F3N2O6/c1-22(20(29)27-21(30)34-22)14-31-16-4-2-15(3-5-16)28-12-10-18(11-13-28)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18,20,29H,10-14H2,1H3,(H,27,30)/t20-,22-/m0/s1
IUPAC Name
(4S,5S)-4-hydroxy-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidin-2-one
SMILES
[H][C@@]1(O)NC(=O)O[C@@]1(C)COC1=CC=C(C=C1)N1CCC(CC1)OC1=CC=C(OC(F)(F)F)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0006900000-b201e44895c8a5e67c99
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0309400000-4d2fffb80f7fdaf07fa4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-009x-0719600000-5bb6d7cdb5efa976944a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f7o-3419500000-9ede353495a1dd745fe6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f8l-2937400000-2962f0964021fe193e40
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-3379300000-f3cf5a5378c61ffef020
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-198.50027
predicted
DeepCCS 1.0 (2019)
[M+H]+200.89583
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.80836
predicted
DeepCCS 1.0 (2019)
ChemSpider
81368313
Predicted Properties
PropertyValueSource
Water Solubility0.0167 mg/mLALOGPS
logP3.99ALOGPS
logP4.45Chemaxon
logS-4.5ALOGPS
pKa (Strongest Acidic)11.37Chemaxon
pKa (Strongest Basic)5.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.49 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity110.39 m3·mol-1Chemaxon
Polarizability46.35 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon