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D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, hexadecyl ester

View entire compound with spectra: 1 NMR

D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID s4LA9X1ccT
InChI InChI=1S/C27H41F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-26(34)21(2)32-25(33)22-18-23(27(29,30)31)20-24(28)19-22/h18-21H,3-17H2,1-2H3,(H,32,33)
InChIKey VAXJSVMSXGLRGY-UHFFFAOYSA-N
Mol Weight 503.6 g/mol
Molecular Formula C27H41F4NO3
Exact Mass 503.302257 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID I7vE8ishvA8
Name D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 503.302256833 u
Formula C27H41F4NO3
InChI InChI=1S/C27H41F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-35-26(34)21(2)32-25(33)22-18-23(27(29,30)31)20-24(28)19-22/h18-21H,3-17H2,1-2H3,(H,32,33)
InChIKey VAXJSVMSXGLRGY-UHFFFAOYSA-N
Molecular Weight 503.623 g/mol
SMILES C(NC(=O)C1=CC(C(F)(F)F)=CC(=C1)F)(C(OCCCCCCCCCCCCCCCC)=O)C