Predicted GC-MS Spectrum - GC-MS (TMS_3_170) - 70eV, Positive (MMDBc0000322)
Spectrum Details
| MiMe ID: | MMDBc0000322 |
|---|---|
| Compound Name: | Cellotetraose |
| Derivative IUPAC Name: | (2S,3R,4S,5S,6R)-2-{[(2R,3S,4S,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-{[(2R,3R,4R,5R)-5-hydroxy-2-(hydroxymethyl)-4,6-bis[(trimethylsilyl)oxy]oxan-3-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-4-hydroxy-2-(hydroxymethyl)-5-[(trimethylsilyl)oxy]oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol |
| Derivative SMILES: | C[Si](C)(C)OC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O[Si](C)(C)C)[C@H](O)[C@H]2O)[C@H](O[Si](C)(C)C)[C@H]1O |
| Derivative InChIKey: | InChIKey=PVRXCEFFTBNNAZ-UWBSZSDBSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_170) - 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: | C24H42O21 |
| Molecular Weight (Monoisotopic Mass): | 666.2219 Da |
| Derivative Type: | TMS_3_170 |
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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References