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Spectrum Details
T3DB ID:T3D3951
Compound Name:Demeclocycline
Derivative IUPAC Name:(4S,4aS,5aS,6S,12aS)-3,12,12a-tris[(tert-butyldimethylsilyl)oxy]-7-chloro-4-(dimethylamino)-6,10-dihydroxy-1,11-dioxo-1,4,4a,5,5a,6,11,12a-octahydrotetracene-2-carboxamide
Derivative SMILES:CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12
Derivative InChIKey:InChIKey=ZMZVZSORNJKAPB-CNXVCBSKSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_3_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:C21H21ClN2O8
Molecular Weight (Monoisotopic Mass):464.0986 Da
Derivative Type:TBDMS_3_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CN(C)[C@@H]1C(O[Si](C)(C)C(C)(C)C)=C(C(N)=O)C(=O)[C@@]2(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C3C(=O)C4=C(O)C=CC(Cl)=C4[C@@H](O)[C@H]3C[C@@H]12)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file750 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available