Spectrum Details
T3DB ID:T3D2535
Compound Name:Cinobufagin
Derivative IUPAC Name:14-[(tert-butyldimethylsilyl)oxy]-7,11-dimethyl-6-(2-oxo-2H-pyran-4-yl)-3-oxapentacyclo[8.8.0.0²,⁴.0²,⁷.0¹¹,¹⁶]octadecan-5-yl acetate
Derivative SMILES:CC(=O)OC1C(C2=CC(=O)OC=C2)C2(C)CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C23OC13
Derivative InChIKey:InChIKey=ZGXASVCUHHIFDH-UHFFFAOYNA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 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:C26H34O6
Molecular Weight (Monoisotopic Mass):442.2355 Da
Derivative Type:TBDMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)OC1C(C2=CC(=O)OC=C2)C2(C)CCC3C(CCC4CC(O[Si](C)(C)C(C)(C)C)CCC43C)C23OC13)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file749 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available