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Spectrum Details
T3DB ID:T3D4021
Compound Name:Digitoxin
Derivative IUPAC Name:4-[(1R,3aS,3bR,5aR,7S,9aS,9bS,11aR)-3a-hydroxy-7-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-5-{[(2S,4S,5S,6R)-4-hydroxy-6-methyl-5-[(trimethylsilyl)oxy]oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
Derivative SMILES:C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)O1
Derivative InChIKey:InChIKey=YLCPUIJUNHUCTH-GVDFABOWSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive
Splash Key:Not Available
Notes:This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification.
Spectrum View
Experimental Conditions
Ionization Mode:Positive
Ionization Energy:70 eV
Chromatography Type:Gas Chromatography Column (GC)
Instrument Type:Single quadrupole, spectrum predicted by CFM-ID(EI)
Mass Resolution:0.0001 Da
Molecular Formula:C41H64O13
Molecular Weight (Monoisotopic Mass):764.4347 Da
Derivative Type:TMS_1_5
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]6(O)[C@@H]5CC[C@@H]4C3)O[C@@H]2C)C[C@H](O)[C@@H]1O[C@H]1C[C@H](O)[C@H](O[Si](C)(C)C)[C@@H](C)O1)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file756 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available