Metabolite PNU-142300

Name

PNU-142300

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 369.349
Monoisotopic: 369.133613539

Chemical Formula

C₁₆H₂₀FN₃O₆

InChI Key

GEFZWBCMTWREOP-LBPRGKRZSA-N

InChI

InChI=1S/C16H20FN3O6/c1-10(21)19-7-12-8-20(16(24)26-12)11-2-3-14(13(17)6-11)18-4-5-25-9-15(22)23/h2-3,6,12,18H,4-5,7-9H2,1H3,(H,19,21)(H,22,23)/t12-/m0/s1

IUPAC Name

2-[2-({4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl}amino)ethoxy]acetic acid

SMILES

CC(=O)NC[C@H]1CN(C(=O)O1)C1=CC(F)=C(NCCOCC(O)=O)C=C1

Reactions

Linezolid

PNU-142300

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0fl0-0009000000-dca576442caaaf15372f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0zmi-5090000000-9495184e1a4d5c33df2e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0zmi-1096000000-ae9716d4b7e16ec150f0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0kmi-2095000000-a0002a6583b5335c5210
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-0190000000-eed5649cfa25430397c9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-05p6-7091000000-1102be0312ca0151cb23

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	178.46483	predicted	DeepCCS 1.0 (2019)
[M+H]+	180.82283	predicted	DeepCCS 1.0 (2019)
[M+Na]+	187.10454	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 32820658
ZINC: ZINC000077312551

Predicted Properties

Property	Value	Source
Water Solubility	0.863 mg/mL	ALOGPS
logP	0.26	ALOGPS
logP	-0.85	Chemaxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	2.54	Chemaxon
pKa (Strongest Basic)	3.87	Chemaxon
Physiological Charge	-1	Chemaxon
Hydrogen Acceptor Count	7	Chemaxon
Hydrogen Donor Count	3	Chemaxon
Polar Surface Area	117.2 Å²	Chemaxon
Rotatable Bond Count	9	Chemaxon
Refractivity	88.29 m³·mol^-1	Chemaxon
Polarizability	36.54 Å³	Chemaxon
Number of Rings	2	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Metabolite PNU-142300

Structure for PNU-142300

Collision Cross Sections (CCS)