Metabolite 6-oxo-methylphenidate

Name

6-oxo-methylphenidate

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 247.294
Monoisotopic: 247.120843411

Chemical Formula

C₁₄H₁₇NO₃

InChI Key

JZKMBVWUJRPNND-DGCLKSJQSA-N

InChI

InChI=1S/C14H17NO3/c1-18-14(17)13(10-6-3-2-4-7-10)11-8-5-9-12(16)15-11/h2-4,6-7,11,13H,5,8-9H2,1H3,(H,15,16)/t11-,13-/m1/s1

IUPAC Name

methyl (2R)-2-[(2R)-6-oxopiperidin-2-yl]-2-phenylacetate

SMILES

[H][C@@](C(=O)OC)(C1=CC=CC=C1)[C@@]1([H])CCCC(=O)N1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00kb-2690000000-6458c1236be5911774f5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000b-1790000000-a78dcc06a32983cac497
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0f7c-6910000000-6c955baadb5e3c9fd95e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-9720000000-0accee2cd33bc2bdad5f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9520000000-f105a4f7bc7c8265502c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0006-8910000000-cfafc7484fa283ebefee

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	150.8741	predicted	DeepCCS 1.0 (2019)
[M+H]+	153.27022	predicted	DeepCCS 1.0 (2019)
[M+Na]+	159.67659	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties