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D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, heptadecyl ester
SpectraBase Compound ID 1LfCLoisGyr
InChI InChI=1S/C28H43F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-36-27(35)22(2)33-26(34)23-19-18-20-24(25(23)29)28(30,31)32/h18-20,22H,3-17,21H2,1-2H3,(H,33,34)
InChIKey FATOEHOLHVNEBA-UHFFFAOYSA-N
Mol Weight 517.6 g/mol
Molecular Formula C28H43F4NO3
Exact Mass 517.317907 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cz1MMWjT8q0
Name D-Alanine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, heptadecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 517.317906898 u
Formula C28H43F4NO3
InChI InChI=1S/C28H43F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-36-27(35)22(2)33-26(34)23-19-18-20-24(25(23)29)28(30,31)32/h18-20,22H,3-17,21H2,1-2H3,(H,33,34)
InChIKey FATOEHOLHVNEBA-UHFFFAOYSA-N
Molecular Weight 517.650 g/mol
SMILES CC(NC(=O)C1=C(C(C(F)(F)F)=CC=C1)F)C(OCCCCCCCCCCCCCCCCC)=O