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

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L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, hexadecyl ester
SpectraBase Compound ID ADGmNwrrYlF
InChI InChI=1S/C30H45F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-40-28(39)26(22(2)3)37-27(38)24-21-23(29(31,32)33)18-19-25(24)30(34,35)36/h18-19,21-22,26H,4-17,20H2,1-3H3,(H,37,38)
InChIKey XOVFPYVKOAZFEQ-UHFFFAOYSA-N
Mol Weight 581.7 g/mol
Molecular Formula C30H45F6NO3
Exact Mass 581.330363 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IS9VE0LVf3i
Name L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 581.330363288 u
Formula C30H45F6NO3
InChI InChI=1S/C30H45F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-40-28(39)26(22(2)3)37-27(38)24-21-23(29(31,32)33)18-19-25(24)30(34,35)36/h18-19,21-22,26H,4-17,20H2,1-3H3,(H,37,38)
InChIKey XOVFPYVKOAZFEQ-UHFFFAOYSA-N
Molecular Weight 581.684 g/mol
SMILES C1=CC(=C(C=C1C(F)(F)F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCC)=O)C(F)(F)F