Metabolite oxo-Ritalinic acid

Name

oxo-Ritalinic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 233.267
Monoisotopic: 233.105193347

Chemical Formula

C₁₃H₁₅NO₃

InChI Key

YMVXGJVBWQZTTL-ZYHUDNBSSA-N

InChI

InChI=1S/C13H15NO3/c15-11-8-4-7-10(14-11)12(13(16)17)9-5-2-1-3-6-9/h1-3,5-6,10,12H,4,7-8H2,(H,14,15)(H,16,17)/t10-,12-/m1/s1

IUPAC Name

(2R)-2-[(2R)-6-oxopiperidin-2-yl]-2-phenylacetic acid

SMILES

[H][C@@](C(O)=O)(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	splash10-0019-1950000000-dd859b0122a85bb15cac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000g-9410000000-abbc85053b7ed05a4476
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-0910000000-c19745c6aa4ce5712d72
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-9220000000-17fb5379398a6fc6a05d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000i-3910000000-c8e4fb75b797a45b6c22
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01ox-8900000000-51b3a0cd9b9beb7217d1

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	147.29994	predicted	DeepCCS 1.0 (2019)
[M+H]+	149.69606	predicted	DeepCCS 1.0 (2019)
[M+Na]+	155.99593	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties