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Benzoylecgonine - trideuterated

View entire compound with spectra: 1 MS (GC)

Benzoylecgonine - trideuterated
SpectraBase Compound ID 7sDYDTI81tC
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-GBCPBDMWSA-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 4syXySQVRRA
Name Benzoylecgonine - trideuterated
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-GBCPBDMWSA-N
Molecular Weight 292.349 g/mol
SMILES OC(C1[C@]2(N(C([D])([D])[D])[C@@](CC1OC(=O)c1ccccc1)(CC2)[H])[H])=O
SPLASH splash10-004i-1900000000-ba669004367a30785b57
Source of Spectrum CJ-0-3-3563
Wiley ID 1292678