For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

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

View entire compound with spectra: 1 NMR

D-Alanine, N-(5-fluoro-2-trifluoromethylbenzoyl)-, eicosyl ester
SpectraBase Compound ID KpVmkAJnedc
InChI InChI=1S/C31H49F4NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39-30(38)25(2)36-29(37)27-24-26(32)21-22-28(27)31(33,34)35/h21-22,24-25H,3-20,23H2,1-2H3,(H,36,37)
InChIKey XOQSGJOQUFEBIE-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

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID Egzy60usUpo
Name D-Alanine, N-(5-fluoro-2-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/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39-30(38)25(2)36-29(37)27-24-26(32)21-22-28(27)31(33,34)35/h21-22,24-25H,3-20,23H2,1-2H3,(H,36,37)
InChIKey XOQSGJOQUFEBIE-UHFFFAOYSA-N
Molecular Weight 559.731 g/mol
SMILES CC(NC(=O)C=1C(C(F)(F)F)=CC=C(C1)F)C(OCCCCCCCCCCCCCCCCCCCC)=O