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Kipukasin E, N,o,o'-trimethyl

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Kipukasin E, N,o,o'-trimethyl
SpectraBase Compound ID KdUiCWPjVHz
InChI InChI=1S/C22H28N2O9/c1-12-9-13(29-4)10-14(30-5)17(12)21(26)33-19-18(31-6)15(11-28-3)32-20(19)24-8-7-16(25)23(2)22(24)27/h7-10,15,18-20H,11H2,1-6H3/t15-,18-,19-,20-/m1/s1
InChIKey XBGKJJOFEVZTJQ-HUYLIWGRSA-N
Mol Weight 464.47 g/mol
Molecular Formula C22H28N2O9
Exact Mass 464.17948 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8T24whwd0VK
Name Kipukasin E, N,o,o'-trimethyl
Comments Computed using HOSE algorithm
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Exact Mass 464.179480481 u
Formula C22H28N2O9
InChI InChI=1S/C22H28N2O9/c1-12-9-13(29-4)10-14(30-5)17(12)21(26)33-19-18(31-6)15(11-28-3)32-20(19)24-8-7-16(25)23(2)22(24)27/h7-10,15,18-20H,11H2,1-6H3/t15-,18-,19-,20-/m1/s1
InChIKey XBGKJJOFEVZTJQ-HUYLIWGRSA-N
Molecular Weight 464.471 g/mol
SMILES C1(N(C(C=CN1[C@@]1(O[C@@]([C@]([C@]1(OC(C1=C(C=C(C=C1C)OC)OC)=O)[H])(OC)[H])(COC)[H])[H])=O)C)=O