Metabolite (S)-DM-6718

Name
(S)-DM-6718
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
5M6F340U2F
CAS number
Not Available
Weight
Average: 479.456
Monoisotopic: 479.166805374
Chemical Formula
C23H24F3N3O5
InChI Key
ZYRGKDSOTQSDFK-QFIPXVFZSA-N
InChI
InChI=1S/C23H24F3N3O5/c1-22(20(30)28-21(27)34-22)14-31-16-4-2-15(3-5-16)29-12-10-18(11-13-29)32-17-6-8-19(9-7-17)33-23(24,25)26/h2-9,18H,10-14H2,1H3,(H2,27,28,30)/t22-/m0/s1
IUPAC Name
(5S)-2-imino-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-1,3-oxazolidin-4-one
SMILES
[H]N1C(=N)O[C@@](C)(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)C1=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0003900000-7ec0de8d17d813271c51
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-0409800000-917f642421ab0e57209f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ul3-1319700000-daa222b7de4eb5ed8438
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-002f-4905600000-26936734a70daa75794f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufu-8869600000-47f51ac693e351cccd66
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6y-2379200000-88558fbb732e0d2a956b
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.67198
predicted
DeepCCS 1.0 (2019)
[M+H]+203.06755
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.03596
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00512 mg/mLALOGPS
logP4.18ALOGPS
logP4.74Chemaxon
logS-5ALOGPS
pKa (Strongest Acidic)9.92Chemaxon
pKa (Strongest Basic)5.51Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area93.11 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity122.33 m3·mol-1Chemaxon
Polarizability45.89 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon