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L-Valine, N-(4-fluoro-2-trifluoromethylbenzoyl)-, pentadecyl ester

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L-Valine, N-(4-fluoro-2-trifluoromethylbenzoyl)-, pentadecyl ester
SpectraBase Compound ID IkmfAoMWoFd
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)23-18-17-22(29)20-24(23)28(30,31)32/h17-18,20-21,25H,4-16,19H2,1-3H3,(H,33,34)
InChIKey ZKAFTTZBFNNJPB-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 KsmldOggkOE
Name L-Valine, N-(4-fluoro-2-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)23-18-17-22(29)20-24(23)28(30,31)32/h17-18,20-21,25H,4-16,19H2,1-3H3,(H,33,34)
InChIKey ZKAFTTZBFNNJPB-UHFFFAOYSA-N
Molecular Weight 517.650 g/mol
SMILES C(C(C(=O)OCCCCCCCCCCCCCCC)NC(=O)C1=CC=C(C=C1C(F)(F)F)F)(C)C