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Methyl 3-butyroxymethyl-7-phthalimido-3-cephem-4-carboxylate

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

Methyl 3-butyroxymethyl-7-phthalimido-3-cephem-4-carboxylate
SpectraBase Compound ID KGgcM4L0SC4
InChI InChI=1S/C21H20N2O7S/c1-3-6-14(24)30-9-11-10-31-20-16(19(27)23(20)15(11)21(28)29-2)22-17(25)12-7-4-5-8-13(12)18(22)26/h4-5,7-8,16,20H,3,6,9-10H2,1-2H3/t16?,20-/m0/s1
InChIKey WBEAKZINQOQLFP-FZCLLLDFSA-N
Mol Weight 444.46 g/mol
Molecular Formula C21H20N2O7S
Exact Mass 444.099122 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID IGULmGyfV6Z
Name Methyl 3-butyroxymethyl-7-phthalimido-3-cephem-4-carboxylate
Comments Computed using HOSE algorithm
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Exact Mass 444.099122159 u
Formula C21H20N2O7S
InChI InChI=1S/C21H20N2O7S/c1-3-6-14(24)30-9-11-10-31-20-16(19(27)23(20)15(11)21(28)29-2)22-17(25)12-7-4-5-8-13(12)18(22)26/h4-5,7-8,16,20H,3,6,9-10H2,1-2H3/t16?,20-/m0/s1
InChIKey WBEAKZINQOQLFP-FZCLLLDFSA-N
Molecular Weight 444.458 g/mol
SMILES C1(N2C(C3=CC=CC=C3C2=O)=O)C(=O)N2[C@]1(SCC(COC(=O)CCC)=C2C(=O)OC)[H]