You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Toxin, Toxin Target Database.
Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 70eV, Positive (T3D2951)
Spectrum Details
T3DB ID: | T3D2951 |
---|---|
Compound Name: | Neomycin |
Derivative IUPAC Name: | (2R,3S,4R,5R,6R)-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2-{[(2S,3R,4S,5R)-4-{[(2R,3R,4R,5S,6S)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy}-3-hydroxy-5-{[(trimethylsilyl)oxy]methyl}oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-5-[(trimethylsilyl)amino]oxane-3,4-diol |
Derivative SMILES: | C[Si](C)(C)N[C@H]1[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[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)O[C@H](CN)[C@@H](O)[C@@H]1O |
Derivative InChIKey: | InChIKey=NMDCNARPYGEYAZ-ZEVVLIGESA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_10) - 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_10 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)N[C@H]1[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[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)O[C@H](CN)[C@@H](O)[C@@H]1O)
Documentation
Document Description | Download | File Size |
---|---|---|
List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available