Metabolite PNU-142586

Name
PNU-142586
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
5M91C9X47U
CAS number
Not Available
Weight
Average: 369.349
Monoisotopic: 369.133613539
Chemical Formula
C16H20FN3O6
InChI Key
JGOXQNABWWZJSO-GFCCVEGCSA-N
InChI
InChI=1S/C16H20FN3O6/c1-10(22)18-7-12-8-20(16(25)26-12)11-2-3-14(13(17)6-11)19(4-5-21)9-15(23)24/h2-3,6,12,21H,4-5,7-9H2,1H3,(H,18,22)(H,23,24)/t12-/m1/s1
IUPAC Name
2-({4-[(5R)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}(2-hydroxyethyl)amino)acetic acid
SMILES
CC(=O)NC[C@@H]1CN(C(=O)O1)C1=CC=C(N(CCO)CC(O)=O)C(F)=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0009000000-ffb3f54bb257e7fafda7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9026000000-6b0fc167840ec5257819
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0nt9-0019000000-e52e2f2f31ca0665cd0c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-2098000000-1a2844d07929e2fde801
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gbc-2291000000-521fa8e732028d51f56f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8095000000-ce14904b18506533a60e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.71754
predicted
DeepCCS 1.0 (2019)
[M+H]+183.07555
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.65584
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.33 mg/mLALOGPS
logP0.06ALOGPS
logP-0.36Chemaxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.66Chemaxon
pKa (Strongest Basic)-1.2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area119.41 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity87.78 m3·mol-1Chemaxon
Polarizability35.74 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon