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L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester

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L-Valine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, pentadecyl ester
SpectraBase Compound ID 2eT5fDOxjqI
InChI InChI=1S/C28H43F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36-27(35)25(21(2)3)33-26(34)23-20-22(28(30,31)32)17-18-24(23)29/h17-18,20-21,25H,4-16,19H2,1-3H3,(H,33,34)
InChIKey LGXYIDCDDRNFNF-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 5f8t5XZWWSn
Name L-Valine, 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 517.317906898 u
Formula C28H43F4NO3
InChI InChI=1S/C28H43F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-36-27(35)25(21(2)3)33-26(34)23-20-22(28(30,31)32)17-18-24(23)29/h17-18,20-21,25H,4-16,19H2,1-3H3,(H,33,34)
InChIKey LGXYIDCDDRNFNF-UHFFFAOYSA-N
Molecular Weight 517.650 g/mol
SMILES C(C1=CC=C(C(=C1)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCC)=O)F)(F)(F)F