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D-Alanine, N-(3,4-difluorobenzoyl)-, dodecyl ester

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D-Alanine, N-(3,4-difluorobenzoyl)-, dodecyl ester
SpectraBase Compound ID Fnm2catgKw3
InChI InChI=1S/C22H33F2NO3/c1-3-4-5-6-7-8-9-10-11-12-15-28-22(27)17(2)25-21(26)18-13-14-19(23)20(24)16-18/h13-14,16-17H,3-12,15H2,1-2H3,(H,25,26)
InChIKey DAEROLPNHMIWIR-UHFFFAOYSA-N
Mol Weight 397.5 g/mol
Molecular Formula C22H33F2NO3
Exact Mass 397.24285 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IJo6pFGe2ZD
Name D-Alanine, N-(3,4-difluorobenzoyl)-, dodecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 397.242850250 u
Formula C22H33F2NO3
InChI InChI=1S/C22H33F2NO3/c1-3-4-5-6-7-8-9-10-11-12-15-28-22(27)17(2)25-21(26)18-13-14-19(23)20(24)16-18/h13-14,16-17H,3-12,15H2,1-2H3,(H,25,26)
InChIKey DAEROLPNHMIWIR-UHFFFAOYSA-N
Molecular Weight 397.507 g/mol
SMILES CC(NC(=O)C1=CC(=C(C=C1)F)F)C(OCCCCCCCCCCCC)=O