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

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D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester
SpectraBase Compound ID 3rH0KXgKxpL
InChI InChI=1S/C26H39F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-25(33)20(2)31-24(32)22-19-21(26(28,29)30)16-17-23(22)27/h16-17,19-20H,3-15,18H2,1-2H3,(H,31,32)
InChIKey OVZOOSNPHCVJHL-UHFFFAOYSA-N
Mol Weight 489.6 g/mol
Molecular Formula C26H39F4NO3
Exact Mass 489.286607 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6yN7PlbIz2V
Name D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 489.286606769 u
Formula C26H39F4NO3
InChI InChI=1S/C26H39F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-34-25(33)20(2)31-24(32)22-19-21(26(28,29)30)16-17-23(22)27/h16-17,19-20H,3-15,18H2,1-2H3,(H,31,32)
InChIKey OVZOOSNPHCVJHL-UHFFFAOYSA-N
Molecular Weight 489.596 g/mol
SMILES CC(NC(=O)C1=CC(C(F)(F)F)=CC=C1F)C(OCCCCCCCCCCCCCCC)=O