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Isobutyroylecgonine methyl ester

View entire compound with spectra: 1 NMR

Isobutyroylecgonine methyl ester
SpectraBase Compound ID J8UPVVXapaQ
InChI InChI=1S/C14H23NO4/c1-8(2)13(16)19-11-7-9-5-6-10(15(9)3)12(11)14(17)18-4/h8-12H,5-7H2,1-4H3/t9-,10+,11-,12+/m0/s1
InChIKey BRKIEHHQPHYKPM-WHOHXGKFSA-N
Mol Weight 269.34 g/mol
Molecular Formula C14H23NO4
Exact Mass 269.162708 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GqMYZtPvMJl
Name Isobutyroylecgonine methyl ester
Comments Computed using HOSE algorithm
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Exact Mass 269.162708221 u
Formula C14H23NO4
InChI InChI=1S/C14H23NO4/c1-8(2)13(16)19-11-7-9-5-6-10(15(9)3)12(11)14(17)18-4/h8-12H,5-7H2,1-4H3/t9-,10+,11-,12+/m0/s1
InChIKey BRKIEHHQPHYKPM-WHOHXGKFSA-N
Molecular Weight 269.341 g/mol
SMILES [C@]12(N([C@](C[C@@]([C@@]2(C(OC)=O)[H])(OC(=O)C(C)C)[H])(CC1)[H])C)[H]