Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0008203)
Spectrum Details
| MiMe ID: | MMDBc0008203 |
|---|---|
| Compound Name: | Kipukasin B |
| Derivative IUPAC Name: | (2R,3R,4R,5R)-4-(acetyloxy)-2-(hydroxymethyl)-5-{2-oxo-4-[(trimethylsilyl)oxy]-1,2-dihydropyrimidin-1-yl}oxolan-3-yl 2-methoxy-6-methyl-4-[(trimethylsilyl)oxy]benzoate |
| Derivative SMILES: | COC1=CC(O[Si](C)(C)C)=CC(C)=C1C(=O)O[C@@H]1[C@@H](CO)O[C@@H](N2C=CC(O[Si](C)(C)C)=NC2=O)[C@@H]1OC(C)=O |
| Derivative InChIKey: | InChIKey=PHEKGIQLVKYLLV-OTUUDDROSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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: | C20H22N2O10 |
| Molecular Weight (Monoisotopic Mass): | 450.1274 Da |
| Derivative Type: | TMS_2_3 |
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 | 776 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References