Spectrum Details
T3DB ID:T3D2951
Compound Name:Neomycin
Derivative IUPAC Name:(2S,3S,4R,5R,6R)-5-amino-6-{[(2R,3S,4R,5S)-5-{[(1R,2S,3R,5S,6R)-3-amino-6-{[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxy-5-[(trimethylsilyl)amino]cyclohexyl]oxy}-4-hydroxy-2-{[(trimethylsilyl)oxy]methyl}oxolan-3-yl]oxy}-2-(aminomethyl)oxane-3,4-diol
Derivative SMILES:C[Si](C)(C)N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N
Derivative InChIKey:InChIKey=CDFDRQRATUVOKU-DMDMTMEQSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_8) - 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:C23H46N6O13
Molecular Weight (Monoisotopic Mass):614.3123 Da
Derivative Type:TMS_2_8
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)N[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO[Si](C)(C)C)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@@H]1O[C@H]1O[C@H](CN)[C@@H](O)[C@H](O)[C@H]1N)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file754 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available