Metabolite 4-OH-PPX

Name

4-OH-PPX

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

R35123T446

CAS number

Not Available

Weight

Average: 248.326
Monoisotopic: 248.152477892

Chemical Formula

C₁₄H₂₀N₂O₂

InChI Key

PNGZGTQKSFXTPA-LBPRGKRZSA-N

InChI

InChI=1S/C14H20N2O2/c1-9-7-11(17)8-10(2)13(9)16-14(18)12-5-3-4-6-15-12/h7-8,12,15,17H,3-6H2,1-2H3,(H,16,18)/t12-/m0/s1

IUPAC Name

(2S)-N-(4-hydroxy-2,6-dimethylphenyl)piperidine-2-carboxamide

SMILES

CC1=CC(O)=CC(C)=C1NC(=O)[C@@H]1CCCCN1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-0390000000-017ac23757066ca3e2d3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0290000000-a8e5b0bedc92205a41e2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-5190000000-0e5c6885d904ca358c65
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9400000000-df2799fed4a80940ed06
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001s-6940000000-aa6cebce3f63ea187bdb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9730000000-8dc42c6b5f4721831f64

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.8147657	predicted	DarkChem Lite v0.1.0
[M-H]-	156.45679	predicted	DeepCCS 1.0 (2019)
[M+H]+	168.5295657	predicted	DarkChem Lite v0.1.0
[M+H]+	158.85236	predicted	DeepCCS 1.0 (2019)
[M+Na]+	167.9570657	predicted	DarkChem Lite v0.1.0
[M+Na]+	164.7845	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties