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

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L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, octadecyl ester
SpectraBase Compound ID 9TZMAbEeX0U
InChI InChI=1S/C32H49F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-42-30(41)28(24(2)3)39-29(40)26-23-25(31(33,34)35)20-21-27(26)32(36,37)38/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,39,40)
InChIKey BSAUAWZETINORS-UHFFFAOYSA-N
Mol Weight 609.7 g/mol
Molecular Formula C32H49F6NO3
Exact Mass 609.361663 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7KiqKO3KMu3
Name L-Valine, N-(2,5-ditrifluoromethylbenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 609.361663417 u
Formula C32H49F6NO3
InChI InChI=1S/C32H49F6NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-42-30(41)28(24(2)3)39-29(40)26-23-25(31(33,34)35)20-21-27(26)32(36,37)38/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,39,40)
InChIKey BSAUAWZETINORS-UHFFFAOYSA-N
Molecular Weight 609.738 g/mol
SMILES C1=CC(=CC(=C1C(F)(F)F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCCCC)=O)C(F)(F)F