Predicted GC-MS Spectrum - GC-MS (TMS_5_353) - 70eV, Positive (MMDBc0054515)
Spectrum Details
| MiMe ID: | MMDBc0054515 |
|---|---|
| Compound Name: | hygromycin B |
| Derivative IUPAC Name: | (3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-4-{[(1R,2S,3R,5S,6R)-3-amino-2-hydroxy-5-[methyl(trimethylsilyl)amino]-6-[(trimethylsilyl)oxy]cyclohexyl]oxy}-6'-[(1S)-1-[bis(trimethylsilyl)amino]-2-hydroxyethyl]-6-{[(trimethylsilyl)oxy]methyl}-tetrahydro-3aH-spiro[[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-3',4',5',7-tetrol |
| Derivative SMILES: | CN([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]3OC4(O[C@H]23)O[C@H]([C@H](CO)N([Si](C)(C)C)[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O[Si](C)(C)C)[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=USJTZLNVVYEHOB-UMGXISNZSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_353) - 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: | C20H37N3O13 |
| Molecular Weight (Monoisotopic Mass): | 527.2326 Da |
| Derivative Type: | TMS_5_353 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
| Document Description | Download | File Size |
|---|---|---|
| Generated list of m/z values for the spectrum (TSV) | Download file | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References