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Atovaquone, acetate

View entire compound with spectra: 1 NMR

Atovaquone, acetate
SpectraBase Compound ID 8n665QhHtX8
InChI InChI=1S/C24H21ClO4/c1-14(26)29-24-21(22(27)19-4-2-3-5-20(19)23(24)28)17-8-6-15(7-9-17)16-10-12-18(25)13-11-16/h2-5,10-13,15,17H,6-9H2,1H3
InChIKey SQMKZWUACDCBHB-UHFFFAOYSA-N
Mol Weight 408.88 g/mol
Molecular Formula C24H21ClO4
Exact Mass 408.112837 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Cov6IlB5D3J
Name Atovaquone, acetate
Comments Computed using HOSE algorithm
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Exact Mass 408.112836852 u
Formula C24H21ClO4
InChI InChI=1S/C24H21ClO4/c1-14(26)29-24-21(22(27)19-4-2-3-5-20(19)23(24)28)17-8-6-15(7-9-17)16-10-12-18(25)13-11-16/h2-5,10-13,15,17H,6-9H2,1H3
InChIKey SQMKZWUACDCBHB-UHFFFAOYSA-N
Molecular Weight 408.881 g/mol
SMILES C=1(C2CCC(CC2)C2=CC=C(C=C2)Cl)C(C2=C(C(C1OC(C)=O)=O)C=CC=C2)=O