Benzoylecgonine

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Systematic / IUPAC Name: 3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid

ID: Reference1001

Other Names: Ecgonine benzoate;
(-)-Benzoylecgonine;
(1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;
(1R,2R,3S,5S)-8-Methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid;
O-Benzoylecgonine ; more

Formula: C16H19NO4

Class: Drugs of Abuse/Illegal Drugs Endogenous Metabolites

Spectral Data

Benzoylecgonine mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments LTQ Orbitrap XL; Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 187
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 1/26/2017 2:19:23 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
InChI Key GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Canonical SMILES CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
CAS 519095
Splash
Other Names Ecgonine benzoate;
(-)-Benzoylecgonine;
(1R,2R,3S,5S)-3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid;
(1R,2R,3S,5S)-8-Methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid;
O-Benzoylecgonine;
8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-8-methyl, [1R-(exo,exo)]-;
BZE

In Other Databases

PubChem 448223
ChemSpider 395095
ChEBI CHEBI:41001
KEGG C10847
Wikipedia Benzoylecgonine