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

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L-Valine, N-(4-fluoro-2-trifluoromethylbenzoyl)-, heptadecyl ester
SpectraBase Compound ID A32ITegWQQA
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)25-20-19-24(31)22-26(25)30(32,33)34/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,35,36)
InChIKey QHXAUWGGEHTARQ-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 Jqs3VZJXhA6
Name L-Valine, N-(4-fluoro-2-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)25-20-19-24(31)22-26(25)30(32,33)34/h19-20,22-23,27H,4-18,21H2,1-3H3,(H,35,36)
InChIKey QHXAUWGGEHTARQ-UHFFFAOYSA-N
Molecular Weight 545.704 g/mol
SMILES C1(=C(C=CC(=C1)F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCCC)=O)C(F)(F)F