Metabolite Cocaethylene

Name

Cocaethylene

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

FJO3071W5Y

CAS number

Not Available

Weight

Average: 317.3795
Monoisotopic: 317.162708229

Chemical Formula

C₁₈H₂₃NO₄

InChI Key

NMPOSNRHZIWLLL-UHFFFAOYSA-N

InChI

InChI=1S/C18H23NO4/c1-3-22-18(21)16-14-10-9-13(19(14)2)11-15(16)23-17(20)12-7-5-4-6-8-12/h4-8,13-16H,3,9-11H2,1-2H3

IUPAC Name

ethyl 3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

SMILES

CCOC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-8920000000-d0ddc15ce1ec524cf976
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014i-0309000000-5674baeec5675ea9c50d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-014i-0739000000-1ea9cb5482abfdb963a3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00xr-1964000000-ef770f314dbcafb7c12c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-01di-1900000000-65e8173581ae28bf7ef7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1911000000-0c79c8a283f69f5c1b7a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00b9-6931000000-ba2a5553b89249792b25

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	181.7208403	predicted	DarkChem Lite v0.1.0
[M-H]-	171.42772	predicted	DeepCCS 1.0 (2019)
[M+H]+	183.2549403	predicted	DarkChem Lite v0.1.0
[M+H]+	173.78572	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.2271403	predicted	DarkChem Lite v0.1.0
[M+Na]+	180.19963	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties