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

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D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, eicosyl ester
SpectraBase Compound ID CibJpcqRfMJ
InChI InChI=1S/C31H49F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-30(38)25(2)36-29(37)26-22-27(31(33,34)35)24-28(32)23-26/h22-25H,3-21H2,1-2H3,(H,36,37)
InChIKey WDTWIVAJXIIUMF-UHFFFAOYSA-N
Mol Weight 559.7 g/mol
Molecular Formula C31H49F4NO3
Exact Mass 559.364857 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IKYvhJdxSaL
Name D-Alanine, N-(3-fluoro-5-trifluoromethylbenzoyl)-, eicosyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 559.364857091 u
Formula C31H49F4NO3
InChI InChI=1S/C31H49F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-39-30(38)25(2)36-29(37)26-22-27(31(33,34)35)24-28(32)23-26/h22-25H,3-21H2,1-2H3,(H,36,37)
InChIKey WDTWIVAJXIIUMF-UHFFFAOYSA-N
Molecular Weight 559.731 g/mol
SMILES C(NC(=O)C1=CC(C(F)(F)F)=CC(=C1)F)(C(OCCCCCCCCCCCCCCCCCCCC)=O)C