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Fumaric acid, 2-adamantyl undecyl ester

View entire compound with spectra: 1 NMR

Fumaric acid, 2-adamantyl undecyl ester
SpectraBase Compound ID 7q6HrVFiLMf
InChI InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-13-28-23(26)11-12-24(27)29-25-21-15-19-14-20(17-21)18-22(25)16-19/h11-12,19-22,25H,2-10,13-18H2,1H3/b12-11+/t19-,20+,21-,22+,25?
InChIKey CGTWAWPPIJMACO-ZXTCLGFDSA-N
Mol Weight 404.6 g/mol
Molecular Formula C25H40O4
Exact Mass 404.29266 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KvETNwXWFJN
Name Fumaric acid, 2-adamantyl undecyl ester
Comments Computed using HOSE algorithm
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Exact Mass 404.292659764 u
Formula C25H40O4
InChI InChI=1S/C25H40O4/c1-2-3-4-5-6-7-8-9-10-13-28-23(26)11-12-24(27)29-25-21-15-19-14-20(17-21)18-22(25)16-19/h11-12,19-22,25H,2-10,13-18H2,1H3/b12-11+/t19-,20+,21-,22+,25?
InChIKey CGTWAWPPIJMACO-ZXTCLGFDSA-N
Molecular Weight 404.591 g/mol
SMILES C(\C=C\C(OCCCCCCCCCCC)=O)(OC1[C@]2(C[C@]3(C[C@@]1(C[C@@](C2)(C3)[H])[H])[H])[H])=O