Metabolite p-Hydroxymethoxy ketobemidone

Name

p-Hydroxymethoxy ketobemidone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 277.3587
Monoisotopic: 277.167793607

Chemical Formula

C₁₆H₂₃NO₃

InChI Key

QNSHRSXJXIHEDC-UHFFFAOYSA-N

InChI

InChI=1S/C16H23NO3/c1-4-15(19)16(7-9-17(2)10-8-16)12-5-6-13(18)14(11-12)20-3/h5-6,11,18H,4,7-10H2,1-3H3

IUPAC Name

1-[4-(4-hydroxy-3-methoxyphenyl)-1-methylpiperidin-4-yl]propan-1-one

SMILES

CCC(=O)C1(CCN(C)CC1)C1=CC(OC)=C(O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-004i-0090000000-f630da9c2f01a53237d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004j-0090000000-67c9ea3b164fe792e5f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004i-0190000000-513aebbc0e4fbc7234b7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-000i-3960000000-1b34e119fdf9ea2da0b9
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0fdy-5930000000-48a1a677824c4cb91953
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0002-4790000000-79c6b00795d1e458c2a7

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	170.72783	predicted	DeepCCS 1.0 (2019)
[M+H]+	173.08583	predicted	DeepCCS 1.0 (2019)
[M+Na]+	179.17897	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties