Metabolite (4RS,5S)-DM-6720

Name
(4RS,5S)-DM-6720
Description
Not Available
Structure
Similar Structures
Synonyms
Not Available
UNII
J41GGO4PRS
CAS number
Not Available
Weight
Average: 481.472
Monoisotopic: 481.182455438
Chemical Formula
C23H26F3N3O5
InChI Key
LOIUPMWRSSZRAR-IAXKEJLGSA-N
InChI
InChI=1S/C23H26F3N3O5/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/h2-9,18,20,30H,10-14H2,1H3,(H2,27,28)/t20?,22-/m0/s1
IUPAC Name
(5S)-2-amino-5-methyl-5-[(4-{4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl}phenoxy)methyl]-4,5-dihydro-1,3-oxazol-4-ol
SMILES
C[C@@]1(COC2=CC=C(C=C2)N2CCC(CC2)OC2=CC=C(OC(F)(F)F)C=C2)OC(N)=NC1O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0005900000-32810eb9e674440d7e52
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-0309400000-6db2379b2f8be95601a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fef-0319600000-4b839207dc7374472da3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ue9-1429300000-6b9958394c078c7d5cb3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-2639400000-9f1a71808acd7079ba09
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-2498500000-62bfd68c8473d672285c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-200.56119
predicted
DeepCCS 1.0 (2019)
[M+H]+202.91917
predicted
DeepCCS 1.0 (2019)
[M+Na]+209.52525
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00889 mg/mLALOGPS
logP4.14ALOGPS
logP4.49Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)11.44Chemaxon
pKa (Strongest Basic)5.54Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area98.77 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity112.84 m3·mol-1Chemaxon
Polarizability46.79 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon