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D-Alanine, N-(2-fluoro-6-trifluoromethylbenzoyl)-, eicosyl ester

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D-Alanine, N-(2-fluoro-6-trifluoromethylbenzoyl)-, eicosyl ester
SpectraBase Compound ID EJ5ig27rpxR
InChI InChI=1S/C31H49F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39-30(38)25(2)36-29(37)28-26(31(33,34)35)22-21-23-27(28)32/h21-23,25H,3-20,24H2,1-2H3,(H,36,37)
InChIKey QZVPWDCFCFXWSP-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 2MvFGMgNCiv
Name D-Alanine, N-(2-fluoro-6-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/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-39-30(38)25(2)36-29(37)28-26(31(33,34)35)22-21-23-27(28)32/h21-23,25H,3-20,24H2,1-2H3,(H,36,37)
InChIKey QZVPWDCFCFXWSP-UHFFFAOYSA-N
Molecular Weight 559.731 g/mol
SMILES CC(NC(=O)C=1C(C(F)(F)F)=CC=CC1F)C(OCCCCCCCCCCCCCCCCCCCC)=O