Metabolite Dihydroxy ketobemidone

Name

Dihydroxy ketobemidone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 263.3321
Monoisotopic: 263.152143543

Chemical Formula

C₁₅H₂₁NO₃

InChI Key

MDTMDEIAXKFDTH-UHFFFAOYSA-N

InChI

InChI=1S/C15H21NO3/c1-3-14(19)15(6-8-16(2)9-7-15)11-4-5-12(17)13(18)10-11/h4-5,10,17-18H,3,6-9H2,1-2H3

IUPAC Name

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

SMILES

CCC(=O)C1(CCN(C)CC1)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	splash10-03di-0090000000-8676ce3ab6eac427599d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000j-3970000000-c318f771552fe93bfe24
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03e9-0090000000-dc3ea18f3ad79e3962d1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03di-0090000000-07f898f9047a27e827fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000b-6960000000-6b5c1df292ae436afef6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-006x-6920000000-4761bd14b0108bc31b13

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	167.74757	predicted	DeepCCS 1.0 (2019)
[M+H]+	170.10558	predicted	DeepCCS 1.0 (2019)
[M+Na]+	176.19872	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties