Metabolite PPX

Name

PPX

Description

Not Available

Structure

Similar Structures

Synonyms

2',6'-Pipecoloxylidide

UNII

4A8HC6M4AL

CAS number

27262-40-4

Weight

Average: 232.327
Monoisotopic: 232.157563272

Chemical Formula

C₁₄H₂₀N₂O

InChI Key

SILRCGDPZGQJOQ-LBPRGKRZSA-N

InChI

InChI=1S/C14H20N2O/c1-10-6-5-7-11(2)13(10)16-14(17)12-8-3-4-9-15-12/h5-7,12,15H,3-4,8-9H2,1-2H3,(H,16,17)/t12-/m0/s1

IUPAC Name

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

SMILES

CC1=CC=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	splash10-001i-0190000000-75008928bdf22bb10755
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-2090000000-efdb4b5bc0017b78a2d0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-7490000000-ef072b5f38b5538fa1b8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01x3-7920000000-24617d13c7a4dff0e258
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-9200000000-b8692b30bdd8ec65c66c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-9730000000-3bba428fee605a0dd2cb

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	159.8029087	predicted	DarkChem Lite v0.1.0
[M-H]-	153.53595	predicted	DeepCCS 1.0 (2019)
[M+H]+	160.5519087	predicted	DarkChem Lite v0.1.0
[M+H]+	155.93152	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.4914087	predicted	DarkChem Lite v0.1.0
[M+Na]+	161.84404	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties