Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive (MMDBc0020399)
Spectrum Details
| MiMe ID: | MMDBc0020399 |
|---|---|
| Compound Name: | Pederin |
| Derivative IUPAC Name: | (2R)-N-[(S)-[(2S,4R,6R)-6-[(2S)-2,3-dimethoxypropyl]-5,5-dimethyl-4-[(trimethylsilyl)oxy]oxan-2-yl](methoxy)methyl]-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]-2-[(trimethylsilyl)oxy]ethanimidic acid |
| Derivative SMILES: | C=C1C[C@](OC)([C@H](O[Si](C)(C)C)C(O)=N[C@@H](OC)[C@@H]2C[C@@H](O[Si](C)(C)C)C(C)(C)[C@@H](C[C@@H](COC)OC)O2)O[C@H](C)[C@@H]1C |
| Derivative InChIKey: | InChIKey=IGQZQYQEEDMFOQ-PCYMSDAKSA-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: | C25H45NO9 |
| Molecular Weight (Monoisotopic Mass): | 503.3094 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 | 775 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References