Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 70eV, Positive (T3D2951)
Spectrum Details
| T3DB ID: | T3D2951 |
|---|---|
| Compound Name: | Neomycin |
| Derivative IUPAC Name: | (2R,3S,4R,5R,6R)-5-amino-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-(hydroxymethyl)oxolan-2-yl]oxy}-3-hydroxycyclohexyl]oxy}-2-{[(trimethylsilyl)amino]methyl}oxane-3,4-diol |
| Derivative SMILES: | C[Si](C)(C)NC[C@H]1O[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)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=XJFQDJQSRWPCHL-CJTVRSDBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_11) - 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_1_11 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)NC[C@H]1O[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)[C@@H](O[C@H]3O[C@@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available