Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (MMDBc0017569)
Spectrum Details
| MiMe ID: | MMDBc0017569 |
|---|---|
| Compound Name: | Vicibactin-7101 |
| Derivative IUPAC Name: | (2R,9R,12R,19R,22R,29R)-9-amino-5,15,25-trihydroxy-2,12,22-trimethyl-19,29-bis[(trimethylsilyl)amino]-1,11,21-trioxa-5,15,25-triazacyclotriacontane-4,10,14,20,24,30-hexone |
| Derivative SMILES: | C[C@@H]1CC(=O)N(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O[C@H](C)CC(=O)N(O)CCC[C@@H](N[Si](C)(C)C)C(=O)O[C@H](C)CC(=O)N(O)CCC[C@@H](N)C(=O)O1 |
| Derivative InChIKey: | InChIKey=XEFPHHGCOJYDOR-ZRRJEQDASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_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: | C27H48N6O12 |
| Molecular Weight (Monoisotopic Mass): | 648.333 Da |
| Derivative Type: | TMS_2_1 |
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 | 649 Bytes |
| mzML formatted file (MZML) | Download file | 4.53 KB |
References