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theobromine, calcium derivative, mixture with calcium salicylate

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theobromine, calcium derivative, mixture with calcium salicylate
SpectraBase Compound ID F2iM76JuXkh
InChI InChI=1S/2C7H8N4O2.2C7H6O3.2Ca/c2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*8-6-4-2-1-3-5(6)7(9)10;;/h2*3H,1-2H3,(H,9,12,13);2*1-4,8H,(H,9,10);;/p-4
InChIKey OREZDEAAFVSTJC-UHFFFAOYSA-J
Mol Weight 712.7 g/mol
Molecular Formula C28H24Ca2N8O10
Exact Mass 712.086721 g/mol

1H Nuclear Magnetic Resonance (NMR) Chemical Shifts

1H Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8iQsE8FOEot
Name theobromine, calcium derivative, mixture with calcium salicylate
Source of Sample Knoll Pharmaceutical Company, Orange, New Jersey
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Formula C28H24Ca2N8O10
InChI InChI=1S/2C7H8N4O2.2C7H6O3.2Ca/c2*1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;2*8-6-4-2-1-3-5(6)7(9)10;;/h2*3H,1-2H3,(H,9,12,13);2*1-4,8H,(H,9,10);;/p-4
InChIKey OREZDEAAFVSTJC-UHFFFAOYSA-J
Instrument Name Varian A-60
Sadtler NMR Number 1619M
Solvent TFA