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L-Valine, N-(2-trifluoromethylbenzoyl)-, tridecyl ester

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L-Valine, N-(2-trifluoromethylbenzoyl)-, tridecyl ester
SpectraBase Compound ID L3qDoDrsaIP
InChI InChI=1S/C26H40F3NO3/c1-4-5-6-7-8-9-10-11-12-13-16-19-33-25(32)23(20(2)3)30-24(31)21-17-14-15-18-22(21)26(27,28)29/h14-15,17-18,20,23H,4-13,16,19H2,1-3H3,(H,30,31)
InChIKey ZMQOCBFUKKWZCB-UHFFFAOYSA-N
Mol Weight 471.6 g/mol
Molecular Formula C26H40F3NO3
Exact Mass 471.296029 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 6PneFMWTm02
Name L-Valine, N-(2-trifluoromethylbenzoyl)-, tridecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 471.296028638 u
Formula C26H40F3NO3
InChI InChI=1S/C26H40F3NO3/c1-4-5-6-7-8-9-10-11-12-13-16-19-33-25(32)23(20(2)3)30-24(31)21-17-14-15-18-22(21)26(27,28)29/h14-15,17-18,20,23H,4-13,16,19H2,1-3H3,(H,30,31)
InChIKey ZMQOCBFUKKWZCB-UHFFFAOYSA-N
Molecular Weight 471.605 g/mol
SMILES C1=CC=CC(=C1C(F)(F)F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCC)=O