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L-Valyl-L-valine, N-pentafluoropropionyl-, hexadecyl ester

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L-Valyl-L-valine, N-pentafluoropropionyl-, hexadecyl ester
SpectraBase Compound ID IHbTbgk4M9f
InChI InChI=1S/C29H51F5N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-26(38)24(22(4)5)35-25(37)23(21(2)3)36-27(39)28(30,31)29(32,33)34/h21-24H,6-20H2,1-5H3,(H,35,37)(H,36,39)
InChIKey ASCPIQWLENRYIC-UHFFFAOYSA-N
Mol Weight 586.7 g/mol
Molecular Formula C29H51F5N2O4
Exact Mass 586.376899 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9A1X4gSMCw7
Name L-Valyl-L-valine, N-pentafluoropropionyl-, hexadecyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 586.376898941 u
Formula C29H51F5N2O4
InChI InChI=1S/C29H51F5N2O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40-26(38)24(22(4)5)35-25(37)23(21(2)3)36-27(39)28(30,31)29(32,33)34/h21-24H,6-20H2,1-5H3,(H,35,37)(H,36,39)
InChIKey ASCPIQWLENRYIC-UHFFFAOYSA-N
Molecular Weight 586.729 g/mol
SMILES CCCCCCCCCCCCCCCCOC(C(NC(C(NC(C(C(F)(F)F)(F)F)=O)C(C)C)=O)C(C)C)=O