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L-Valine, N-(5-fluoro-2-trifluoromethyl)-, hexadecyl ester

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L-Valine, N-(5-fluoro-2-trifluoromethyl)-, hexadecyl ester
SpectraBase Compound ID H7o0vOBfpYv
InChI InChI=1S/C29H45F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-37-28(36)26(22(2)3)34-27(35)24-21-23(30)18-19-25(24)29(31,32)33/h18-19,21-22,26H,4-17,20H2,1-3H3,(H,34,35)
InChIKey STIYSFYRAHGFLF-UHFFFAOYSA-N
Mol Weight 531.7 g/mol
Molecular Formula C29H45F4NO3
Exact Mass 531.333557 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID GOpA73NAlmP
Name L-Valine, N-(5-fluoro-2-trifluoromethyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 531.333556962 u
Formula C29H45F4NO3
InChI InChI=1S/C29H45F4NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-37-28(36)26(22(2)3)34-27(35)24-21-23(30)18-19-25(24)29(31,32)33/h18-19,21-22,26H,4-17,20H2,1-3H3,(H,34,35)
InChIKey STIYSFYRAHGFLF-UHFFFAOYSA-N
Molecular Weight 531.677 g/mol
SMILES C1=CC(=C(C=C1F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCC)=O)C(F)(F)F