Metabolite noracymethadol

Name

noracymethadol

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

KU5U13XY7J

CAS number

Not Available

Weight

Average: 339.4712
Monoisotopic: 339.219829177

Chemical Formula

C₂₂H₂₉NO₂

InChI Key

VWCUGCYZZGRKEE-UHFFFAOYSA-N

InChI

InChI=1S/C22H29NO2/c1-5-21(25-18(3)24)22(16-17(2)23-4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,17,21,23H,5,16H2,1-4H3

IUPAC Name

6-(methylamino)-4,4-diphenylheptan-3-yl acetate

SMILES

CCC(OC(C)=O)C(CC(C)NC)(C1=CC=CC=C1)C1=CC=CC=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-000i-8091000000-2a8d63f130c37f8b8ace
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0006-0059000000-6196ce4e92582a5c161e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-7c4fffa50603f8c910e4
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-06464f476e9b46a53d83
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4l-2091000000-f588a8b52be8fee0ed18
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6u-8940000000-8ff9cf4b144d661cdc34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-6490000000-a821bbad3b83078f4a6d

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	193.4153793	predicted	DarkChem Lite v0.1.0
[M-H]-	192.5999793	predicted	DarkChem Lite v0.1.0
[M-H]-	181.48523	predicted	DeepCCS 1.0 (2019)
[M+H]+	193.9033793	predicted	DarkChem Lite v0.1.0
[M+H]+	192.9287793	predicted	DarkChem Lite v0.1.0
[M+H]+	183.84323	predicted	DeepCCS 1.0 (2019)
[M+Na]+	193.7693793	predicted	DarkChem Lite v0.1.0
[M+Na]+	192.8366793	predicted	DarkChem Lite v0.1.0
[M+Na]+	191.57092	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties