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D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, tridecyl ester

View entire compound with spectra: 1 NMR

D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, tridecyl ester
SpectraBase Compound ID CwIqnC0L2BD
InChI InChI=1S/C24H35F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-32-23(31)18(2)29-22(30)20-17-19(24(26,27)28)14-15-21(20)25/h14-15,17-18H,3-13,16H2,1-2H3,(H,29,30)
InChIKey XIIXKHBSNJPQTD-UHFFFAOYSA-N
Mol Weight 461.5 g/mol
Molecular Formula C24H35F4NO3
Exact Mass 461.255307 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID BPwMMqp0FcW
Name D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 461.255306640 u
Formula C24H35F4NO3
InChI InChI=1S/C24H35F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-16-32-23(31)18(2)29-22(30)20-17-19(24(26,27)28)14-15-21(20)25/h14-15,17-18H,3-13,16H2,1-2H3,(H,29,30)
InChIKey XIIXKHBSNJPQTD-UHFFFAOYSA-N
Molecular Weight 461.542 g/mol
SMILES CC(NC(=O)C1=CC(C(F)(F)F)=CC=C1F)C(OCCCCCCCCCCCCC)=O