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

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L-Valine, N-(2,5-difluorobenzoyl)-, octadecyl ester
SpectraBase Compound ID 9rCFQNWmhHl
InChI InChI=1S/C30H49F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-30(35)28(24(2)3)33-29(34)26-23-25(31)20-21-27(26)32/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,33,34)
InChIKey TURRSZZVFWTDFN-UHFFFAOYSA-N
Mol Weight 509.7 g/mol
Molecular Formula C30H49F2NO3
Exact Mass 509.368051 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID MNEQxP3VaQ
Name L-Valine, N-(2,5-difluorobenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 509.368050765 u
Formula C30H49F2NO3
InChI InChI=1S/C30H49F2NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-36-30(35)28(24(2)3)33-29(34)26-23-25(31)20-21-27(26)32/h20-21,23-24,28H,4-19,22H2,1-3H3,(H,33,34)
InChIKey TURRSZZVFWTDFN-UHFFFAOYSA-N
Molecular Weight 509.723 g/mol
SMILES C1=CC(=C(C=C1F)C(NC(C(C)C)C(=O)OCCCCCCCCCCCCCCCCCC)=O)F