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

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D-Alanine, N-(3,4-difluorobenzoyl)-, pentadecyl ester
SpectraBase Compound ID JgLHXXeG0JW
InChI InChI=1S/C25H39F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-25(30)20(2)28-24(29)21-16-17-22(26)23(27)19-21/h16-17,19-20H,3-15,18H2,1-2H3,(H,28,29)
InChIKey KEYUFLIXDIBWST-UHFFFAOYSA-N
Mol Weight 439.6 g/mol
Molecular Formula C25H39F2NO3
Exact Mass 439.2898 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3B8LLAtORyB
Name D-Alanine, N-(3,4-difluorobenzoyl)-, pentadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 439.289800443 u
Formula C25H39F2NO3
InChI InChI=1S/C25H39F2NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-31-25(30)20(2)28-24(29)21-16-17-22(26)23(27)19-21/h16-17,19-20H,3-15,18H2,1-2H3,(H,28,29)
InChIKey KEYUFLIXDIBWST-UHFFFAOYSA-N
Molecular Weight 439.588 g/mol
SMILES CC(NC(=O)C1=CC(=C(C=C1)F)F)C(OCCCCCCCCCCCCCCC)=O