Predicted GC-MS Spectrum - GC-MS (TMS_5_75) - 70eV, Positive (MMDBc0055526)
Spectrum Details
| MiMe ID: | MMDBc0055526 |
|---|---|
| Compound Name: | 4-O-(beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl-(1->2)-beta-L-arabinofuranosyl)-(2S,4S)-4-hydroxyproline |
| Derivative IUPAC Name: | (2S,4S)-4-{[(2S,3R,4S,5S)-4-hydroxy-3-{[(2R,3R,4S,5S)-3-{[(2R,3R,4S,5S)-5-(hydroxymethyl)-3,4-bis[(trimethylsilyl)oxy]oxolan-2-yl]oxy}-4-[(trimethylsilyl)oxy]-5-{[(trimethylsilyl)oxy]methyl}oxolan-2-yl]oxy}-5-{[(trimethylsilyl)oxy]methyl}oxolan-2-yl]oxy}pyrrolidine-2-carboxylic acid |
| Derivative SMILES: | C[Si](C)(C)OC[C@@H]1O[C@H](O[C@@H]2CN[C@H](C(=O)O)C2)[C@H](O[C@H]2O[C@@H](CO[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]2O[C@H]2O[C@@H](CO)[C@H](O[Si](C)(C)C)[C@H]2O[Si](C)(C)C)[C@H]1O |
| Derivative InChIKey: | InChIKey=CAESNJRSBUPQGA-LWIAGOCESA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_5_75) - 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: | C20H33NO15 |
| Molecular Weight (Monoisotopic Mass): | 527.185 Da |
| Derivative Type: | TMS_5_75 |
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 | 779 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References