Metabolite Dihydroxy norketobemidone

Name

Dihydroxy norketobemidone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 249.3056
Monoisotopic: 249.136493479

Chemical Formula

C₁₄H₁₉NO₃

InChI Key

XOZROGPZDNSCPU-UHFFFAOYSA-N

InChI

InChI=1S/C14H19NO3/c1-2-13(18)14(5-7-15-8-6-14)10-3-4-11(16)12(17)9-10/h3-4,9,15-17H,2,5-8H2,1H3

IUPAC Name

1-[4-(3,4-dihydroxyphenyl)piperidin-4-yl]propan-1-one

SMILES

CCC(=O)C1(CCNCC1)C1=CC(O)=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0390000000-8d6d837070ff3e71c75d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00kb-0090000000-99cd7df82bc289118ef2
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006t-0390000000-42366de89c410479bcd8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0089-2940000000-63829f049dd271316915
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-053f-6900000000-28faea4ac6dd9f890c50
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00e9-2930000000-f05e6b35ba33b7bcf3af

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	161.00938	predicted	DeepCCS 1.0 (2019)
[M+H]+	163.36739	predicted	DeepCCS 1.0 (2019)
[M+Na]+	169.46053	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties