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D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, heptadecyl ester

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D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, heptadecyl ester
SpectraBase Compound ID KpTE0F9w1AM
InChI InChI=1S/C28H43F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-27(35)22(2)33-26(34)23-19-24(28(30,31)32)21-25(29)20-23/h19-22H,3-18H2,1-2H3,(H,33,34)
InChIKey QWGUZCURFYNUCJ-UHFFFAOYSA-N
Mol Weight 517.6 g/mol
Molecular Formula C28H43F4NO3
Exact Mass 517.317907 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IrNGbfD2NW0
Name D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, heptadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 517.317906898 u
Formula C28H43F4NO3
InChI InChI=1S/C28H43F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-36-27(35)22(2)33-26(34)23-19-24(28(30,31)32)21-25(29)20-23/h19-22H,3-18H2,1-2H3,(H,33,34)
InChIKey QWGUZCURFYNUCJ-UHFFFAOYSA-N
Molecular Weight 517.650 g/mol
SMILES C(NC(=O)C1=CC(C(F)(F)F)=CC(=C1)F)(C(OCCCCCCCCCCCCCCCCC)=O)C