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L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, heptadecyl ester

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L-Valine, N-(2-fluoro-3-trifluoromethylbenzoyl)-, heptadecyl ester
SpectraBase Compound ID 5BmjMq49DSy
InChI InChI=1S/C30H47F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-38-29(37)27(23(2)3)35-28(36)24-20-19-21-25(26(24)31)30(32,33)34/h19-21,23,27H,4-18,22H2,1-3H3,(H,35,36)
InChIKey XUTXJSFAUWAQAZ-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 8AnfneIsFtA
Name L-Valine, N-(2-fluoro-3-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/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-38-29(37)27(23(2)3)35-28(36)24-20-19-21-25(26(24)31)30(32,33)34/h19-21,23,27H,4-18,22H2,1-3H3,(H,35,36)
InChIKey XUTXJSFAUWAQAZ-UHFFFAOYSA-N
Molecular Weight 545.704 g/mol
SMILES C1(=C(C=CC=C1C(F)(F)F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCCC)=O)F