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L-Leucine, N-formyl-, 1-(2-nonenyl)dodecyl ester, [S-(E)]-
SpectraBase Compound ID 9Ak6XE4m11U
InChI InChI=1S/C28H53NO3/c1-5-7-9-11-13-14-16-18-20-22-26(21-19-17-15-12-10-8-6-2)32-28(31)27(29-24-30)23-25(3)4/h17,19,24-27H,5-16,18,20-23H2,1-4H3,(H,29,30)/b19-17+/t26-,27+/m1/s1
InChIKey HLVOUCDABWAGAC-MKGGYCTOSA-N
Mol Weight 451.7 g/mol
Molecular Formula C28H53NO3
Exact Mass 451.402545 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JD1o4Hr5vs4
Name L-Leucine, N-formyl-, 1-(2-nonenyl)dodecyl ester, [S-(E)]-
Comments Computed using HOSE algorithm
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Exact Mass 451.402544568 u
Formula C28H53NO3
InChI InChI=1S/C28H53NO3/c1-5-7-9-11-13-14-16-18-20-22-26(21-19-17-15-12-10-8-6-2)32-28(31)27(29-24-30)23-25(3)4/h17,19,24-27H,5-16,18,20-23H2,1-4H3,(H,29,30)/b19-17+/t26-,27+/m1/s1
InChIKey HLVOUCDABWAGAC-MKGGYCTOSA-N
Molecular Weight 451.736 g/mol
SMILES C([C@](CC(C)C)(NC=O)[H])(O[C@](C\C=C\CCCCCC)(CCCCCCCCCCC)[H])=O