Cocaine

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Systematic / IUPAC Name: Methyl (1R,2R,3S,5S)-3-(benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

ID: Reference1016

Other Names: Benzoylmethylecgonine;
Methyl benzoylecgonine;
(1R,2R,3S,5S)-2-Methoxycarbonyltropan-3-yl benzoate;
Kokain;
Cocain ; more

Formula: C17H21NO4

Class: Therapeutics/Prescription Drugs Drugs of Abuse/Illegal Drugs Sports Doping Drugs

Spectral Data

Cocaine 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 4
No. of Spectra 414
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 12/5/2018 1:06:27 PM
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Identificators

InChI InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1
InChI Key ZPUCINDJVBIVPJ-LJISPDSOSA-N
Canonical SMILES CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)OC
CAS 50362
Splash
Other Names Benzoylmethylecgonine;
Methyl benzoylecgonine;
(1R,2R,3S,5S)-2-Methoxycarbonyltropan-3-yl benzoate;
Kokain;
Cocain;
(-)-Cocaine;
Neurocaine;
Cocaina;
Cocainum;
L-Cocaine;
β-Cocain;
L-Cocain;
(R)-Cocaine

In Other Databases

ChemSpider 10194104
KEGG C01416
HMDb HMDB15043
ChEBI CHEBI:27958
ChEMBL CHEMBL370805
Wikipedia Cocaine
PubChem 446220