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Benzoylecgonine-D3
SpectraBase Compound ID BJhZ4EB0KeW
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+/m1/s1/i1D3
InChIKey GVGYEFKIHJTNQZ-DHLMFVEWSA-N
Mol Weight 292.35 g/mol
Molecular Formula C16H16D3NO4
Exact Mass 292.150238 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID GOT7IKH1NTs
Name Benzoylecgonine-D3
Alternate Name(s) (2S,3R,5R)-3-(Benzoyloxy)-8-(methyl-D3)-8-azabicyclo[3.2.1]octane-2-carboxylic acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H16D3NO4
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+/m1/s1/i1D3
InChIKey GVGYEFKIHJTNQZ-DHLMFVEWSA-N
Molecular Weight 292.349 g/mol
SMILES OC([C@@]1(C(C[C@@]2(N([C@]1(CC2)[H])C([D])([D])[D])[H])OC(=O)c1ccccc1)[H])=O
SPLASH splash10-004i-9600000000-e95f70e63c7bb202deff
Source of Spectrum SWG-33-4587-0
Wiley ID 1811185