Predicted GC-MS Spectrum - GC-MS (TBDMS_4_43) - 70eV, Positive (MMDBc0029724)
Spectrum Details
| MiMe ID: | MMDBc0029724 |
|---|---|
| Compound Name: | Chitobiose |
| Derivative IUPAC Name: | N-(tert-butyldimethylsilyl)-N-[(3R,4R,5R,6R)-4-[(tert-butyldimethylsilyl)oxy]-6-{[(tert-butyldimethylsilyl)oxy]methyl}-5-{[(2S,3R,4R,5S,6R)-6-{[(tert-butyldimethylsilyl)oxy]methyl}-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-2-hydroxyoxan-3-yl]acetamide |
| Derivative SMILES: | CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)OC(O)[C@H](N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=KDYPMCXILLECBO-RBJFUPJWSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_4_43) - 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: | C16H28N2O11 |
| Molecular Weight (Monoisotopic Mass): | 424.1693 Da |
| Derivative Type: | TBDMS_4_43 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO[Si](C)(C)C(C)(C)C)OC(O)[C@H](N(C(C)=O)[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](O)[C@@H]1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 755 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available