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L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, tetradecyl ester

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L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, tetradecyl ester
SpectraBase Compound ID CsB7uxUgWvD
InChI InChI=1S/C28H41F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-38-26(37)24(20(2)3)35-25(36)22-19-21(27(29,30)31)16-17-23(22)28(32,33)34/h16-17,19-20,24H,4-15,18H2,1-3H3,(H,35,36)
InChIKey KLGHBCSQONRHHD-UHFFFAOYSA-N
Mol Weight 553.6 g/mol
Molecular Formula C28H41F6NO3
Exact Mass 553.299063 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5o7Bzu4dpH5
Name L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, tetradecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 553.299063159 u
Formula C28H41F6NO3
InChI InChI=1S/C28H41F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-38-26(37)24(20(2)3)35-25(36)22-19-21(27(29,30)31)16-17-23(22)28(32,33)34/h16-17,19-20,24H,4-15,18H2,1-3H3,(H,35,36)
InChIKey KLGHBCSQONRHHD-UHFFFAOYSA-N
Molecular Weight 553.630 g/mol
SMILES C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCC)(=O)C1=CC(=CC=C1C(F)(F)F)C(F)(F)F