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L-Valine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, heptadecyl ester

View entire compound with spectra: 1 NMR

L-Valine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, heptadecyl ester
SpectraBase Compound ID H7dPz9dYP13
InChI InChI=1S/C30H47F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38-29(37)27(23(2)3)35-28(36)24-19-20-25(26(31)22-24)30(32,33)34/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,35,36)
InChIKey VZNQPEWOKZPYTB-UHFFFAOYSA-N
Mol Weight 545.7 g/mol
Molecular Formula C30H47F4NO3
Exact Mass 545.349207 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 5lbzZExiGUT
Name L-Valine, N-(3-fluoro-4-trifluoromethylbenzoyl)-, heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 545.349207026 u
Formula C30H47F4NO3
InChI InChI=1S/C30H47F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-38-29(37)27(23(2)3)35-28(36)24-19-20-25(26(31)22-24)30(32,33)34/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,35,36)
InChIKey VZNQPEWOKZPYTB-UHFFFAOYSA-N
Molecular Weight 545.704 g/mol
SMILES CCCCCCCCCCCCCCCCCOC(C(NC(C1=CC(=C(C(F)(F)F)C=C1)F)=O)C(C)C)=O