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Atovaquone, ethyl ether

View entire compound with spectra: 1 NMR

Atovaquone, ethyl ether
SpectraBase Compound ID 1EYB5aTeaK0
InChI InChI=1S/C24H23ClO3/c1-2-28-24-21(22(26)19-5-3-4-6-20(19)23(24)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-6,11-15,17H,2,7-10H2,1H3
InChIKey NMNWTAGFVBNABC-UHFFFAOYSA-N
Mol Weight 394.9 g/mol
Molecular Formula C24H23ClO3
Exact Mass 394.133572 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID JHTLZXVhSy3
Name Atovaquone, ethyl ether
Comments Computed using HOSE algorithm
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Exact Mass 394.133572298 u
Formula C24H23ClO3
InChI InChI=1S/C24H23ClO3/c1-2-28-24-21(22(26)19-5-3-4-6-20(19)23(24)27)17-9-7-15(8-10-17)16-11-13-18(25)14-12-16/h3-6,11-15,17H,2,7-10H2,1H3
InChIKey NMNWTAGFVBNABC-UHFFFAOYSA-N
Molecular Weight 394.898 g/mol
SMILES C=1(C2CCC(CC2)C2=CC=C(C=C2)Cl)C(C2=C(C(C1OCC)=O)C=CC=C2)=O