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3-Methoxygyrophoric acid

View entire compound with spectra: 1 NMR, and 1 MS (GC)

3-Methoxygyrophoric acid
SpectraBase Compound ID JQvnYu8VIFD
InChI InChI=1S/C25H22O11/c1-10-5-13(8-15(26)18(10)23(30)31)35-24(32)19-11(2)6-14(9-16(19)27)36-25(33)20-12(3)7-17(28)22(34-4)21(20)29/h5-9,26-29H,1-4H3,(H,30,31)
InChIKey KGONCNHVCVMABT-UHFFFAOYSA-N
Mol Weight 498.44 g/mol
Molecular Formula C25H22O11
Exact Mass 498.116212 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID KZumdVBgay9
Name 3-Methoxygyrophoric acid
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 498.116211517 u
Formula C25H22O11
InChI InChI=1S/C25H22O11/c1-10-5-13(8-15(26)18(10)23(30)31)35-24(32)19-11(2)6-14(9-16(19)27)36-25(33)20-12(3)7-17(28)22(34-4)21(20)29/h5-9,26-29H,1-4H3,(H,30,31)
InChIKey KGONCNHVCVMABT-UHFFFAOYSA-N
Molecular Weight 498.440 g/mol
SMILES C1(C(OC=2C=C(O)C(=C(C2)C)C(OC=2C=C(O)C(=C(C2)C)C(=O)O)=O)=O)=C(C(OC)=C(C=C1C)O)O