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D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octadecyl ester

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D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octadecyl ester
SpectraBase Compound ID 7fSqp0fKooY
InChI InChI=1S/C29H45F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-37-28(36)23(2)34-27(35)25-22-24(29(31,32)33)19-20-26(25)30/h19-20,22-23H,3-18,21H2,1-2H3,(H,34,35)
InChIKey RBWIAMZWSKBINA-UHFFFAOYSA-N
Mol Weight 531.7 g/mol
Molecular Formula C29H45F4NO3
Exact Mass 531.333557 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID B6iM9xpNLw
Name D-Alanine, N-(2-fluoro-5-trifluoromethylbenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 531.333556962 u
Formula C29H45F4NO3
InChI InChI=1S/C29H45F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-37-28(36)23(2)34-27(35)25-22-24(29(31,32)33)19-20-26(25)30/h19-20,22-23H,3-18,21H2,1-2H3,(H,34,35)
InChIKey RBWIAMZWSKBINA-UHFFFAOYSA-N
Molecular Weight 531.677 g/mol
SMILES CC(NC(=O)C1=CC(C(F)(F)F)=CC=C1F)C(OCCCCCCCCCCCCCCCCCC)=O