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L-Alaniyl-L-isoleucine, N-methoxycarbonyl-, 2,2,3,3,4,4,4-heptafluorobutyl ester

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L-Alaniyl-L-isoleucine, N-methoxycarbonyl-, 2,2,3,3,4,4,4-heptafluorobutyl ester
SpectraBase Compound ID Bie8weeKsA2
InChI InChI=1S/C15H21F7N2O5/c1-5-7(2)9(24-10(25)8(3)23-12(27)28-4)11(26)29-6-13(16,17)14(18,19)15(20,21)22/h7-9H,5-6H2,1-4H3,(H,23,27)(H,24,25)
InChIKey JWFSBCITHPDSPK-UHFFFAOYSA-N
Mol Weight 442.33 g/mol
Molecular Formula C15H21F7N2O5
Exact Mass 442.133869 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID CIT0HIbKOIm
Name L-Alaniyl-L-isoleucine, N-methoxycarbonyl-, 2,2,3,3,4,4,4-heptafluorobutyl ester
Comments Computed using HOSE algorithm
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Exact Mass 442.133868920 u
Formula C15H21F7N2O5
InChI InChI=1S/C15H21F7N2O5/c1-5-7(2)9(24-10(25)8(3)23-12(27)28-4)11(26)29-6-13(16,17)14(18,19)15(20,21)22/h7-9H,5-6H2,1-4H3,(H,23,27)(H,24,25)
InChIKey JWFSBCITHPDSPK-UHFFFAOYSA-N
Molecular Weight 442.331 g/mol
SMILES C(C(NC(C(NC(OC)=O)C)=O)C(C)CC)(OCC(C(C(F)(F)F)(F)F)(F)F)=O