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

*Links on SpectraBase are not permalinks.

D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, octadecyl ester

View entire compound with spectra: 1 NMR

D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, octadecyl ester
SpectraBase Compound ID CYjWGOTn35V
InChI InChI=1S/C30H45F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-40-28(39)23(2)37-27(38)25-22-24(29(31,32)33)19-20-26(25)30(34,35)36/h19-20,22-23H,3-18,21H2,1-2H3,(H,37,38)
InChIKey QJQYTYDFIVCKQX-UHFFFAOYSA-N
Mol Weight 581.7 g/mol
Molecular Formula C30H45F6NO3
Exact Mass 581.330363 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 olxjLWlRfK
Name D-Alanine, N-(2,5-ditrifluoromethylbenzoyl)-, octadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 581.330363288 u
Formula C30H45F6NO3
InChI InChI=1S/C30H45F6NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-40-28(39)23(2)37-27(38)25-22-24(29(31,32)33)19-20-26(25)30(34,35)36/h19-20,22-23H,3-18,21H2,1-2H3,(H,37,38)
InChIKey QJQYTYDFIVCKQX-UHFFFAOYSA-N
Molecular Weight 581.684 g/mol
SMILES C(NC(=O)C1=CC(C(F)(F)F)=CC=C1C(F)(F)F)(C(OCCCCCCCCCCCCCCCCCC)=O)C