Metabolite p-hydroxy-ritalinic acid

Name

p-hydroxy-ritalinic acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 235.283
Monoisotopic: 235.120843411

Chemical Formula

C₁₃H₁₇NO₃

InChI Key

RONUHFNRYTWMCI-VXGBXAGGSA-N

InChI

InChI=1S/C13H17NO3/c15-10-6-4-9(5-7-10)12(13(16)17)11-3-1-2-8-14-11/h4-7,11-12,14-15H,1-3,8H2,(H,16,17)/t11-,12-/m1/s1

IUPAC Name

(2R)-2-(4-hydroxyphenyl)-2-[(2R)-piperidin-2-yl]acetic acid

SMILES

[H][C@@](C(O)=O)(C1=CC=C(O)C=C1)[C@@]1([H])CCCCN1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0019-6090000000-18e931dcbd078407c977
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-0920000000-c0f9a3d7775219c9b16d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001u-9540000000-47ddebf4d59bed5c1d1b
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-2920000000-f40293b69daf5a090a7b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053u-9500000000-8b8d9bfd9838d76d3afc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4900000000-e325ed2a02a1fb9585b9

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	164.2831153	predicted	DarkChem Lite v0.1.0
[M-H]-	153.59972	predicted	DeepCCS 1.0 (2019)
[M+H]+	164.6277153	predicted	DarkChem Lite v0.1.0
[M+H]+	155.9579	predicted	DeepCCS 1.0 (2019)
[M+Na]+	164.5365153	predicted	DarkChem Lite v0.1.0
[M+Na]+	163.06114	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties