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Cocaine D3
SpectraBase Compound ID GN0P34gm21a
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/i1D3
InChIKey ZPUCINDJVBIVPJ-SUSJKHGPSA-N
Mol Weight 306.38 g/mol
Molecular Formula C17H18D3NO4
Exact Mass 306.165888 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID i4X0HDGvA
Name Cocaine D3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C17H18D3NO4
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/i1D3
InChIKey ZPUCINDJVBIVPJ-SUSJKHGPSA-N
Molecular Weight 306.376 g/mol
SMILES [C@]12(C(C(OC(=O)c3ccccc3)C[C@@](N1C([D])([D])[D])(CC2)[H])C(=O)OC)[H]
SPLASH splash10-000i-9711000000-827ace2be117c6efc286
Source of Spectrum CJ-0-3-3562
Synonyms Cocaine trideuterated Methyl 3-benzoyloxy-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-4-carboxylate Methyl 3-(phenylcarbonyloxy)-8-(trideuteriomethyl)-8-azabicyclo[3.2.1]octane-4-carboxylate
Wiley ID 1305674