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L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, tetradecyl ester

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L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, tetradecyl ester
SpectraBase Compound ID BIwN4A3IyrE
InChI InChI=1S/C27H41F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-35-26(34)24(20(2)3)32-25(33)21-17-16-18-22(23(21)28)27(29,30)31/h16-18,20,24H,4-15,19H2,1-3H3,(H,32,33)
InChIKey KDXUKKURNXLCEJ-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 5uEnkUAqkaO
Name L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, tetradecyl 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/c1-4-5-6-7-8-9-10-11-12-13-14-15-19-35-26(34)24(20(2)3)32-25(33)21-17-16-18-22(23(21)28)27(29,30)31/h16-18,20,24H,4-15,19H2,1-3H3,(H,32,33)
InChIKey KDXUKKURNXLCEJ-UHFFFAOYSA-N
Molecular Weight 503.623 g/mol
SMILES CCCCCCCCCCCCCCOC(C(NC(=O)C1=CC=CC(=C1F)C(F)(F)F)C(C)C)=O