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.beta.-Alanyl-.beta.-alanine, N-pentafluoropropionyl-, octyl ester

View entire compound with spectra: 1 NMR

.beta.-Alanyl-.beta.-alanine, N-pentafluoropropionyl-, octyl ester
SpectraBase Compound ID 3jjr25G10Gu
InChI InChI=1S/C17H27F5N2O4/c1-2-3-4-5-6-7-12-28-14(26)9-11-23-13(25)8-10-24-15(27)16(18,19)17(20,21)22/h2-12H2,1H3,(H,23,25)(H,24,27)
InChIKey LZMURTRSGVXADX-UHFFFAOYSA-N
Mol Weight 418.41 g/mol
Molecular Formula C17H27F5N2O4
Exact Mass 418.189098 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IwaH1mm8keb
Name .beta.-Alanyl-.beta.-alanine, N-pentafluoropropionyl-, octyl ester
Comments Computed using HOSE algorithm
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Exact Mass 418.189098168 u
Formula C17H27F5N2O4
InChI InChI=1S/C17H27F5N2O4/c1-2-3-4-5-6-7-12-28-14(26)9-11-23-13(25)8-10-24-15(27)16(18,19)17(20,21)22/h2-12H2,1H3,(H,23,25)(H,24,27)
InChIKey LZMURTRSGVXADX-UHFFFAOYSA-N
Molecular Weight 418.405 g/mol
SMILES CCCCCCCCOC(CCNC(CCNC(C(C(F)(F)F)(F)F)=O)=O)=O