Predicted GC-MS Spectrum - GC-MS (TMS_3_111) - 70eV, Positive (MMDBc0056160)
Spectrum Details
| MiMe ID: | MMDBc0056160 |
|---|---|
| Compound Name: | N,N',N''-triacetylchitotriono-1,5-lactone |
| Derivative IUPAC Name: | N-[(3R,4R,5S,6R)-4-hydroxy-5-{[(2S,3R,4R,5S,6R)-4-hydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6R)-6-(hydroxymethyl)-4,5-bis[(trimethylsilyl)oxy]-3-({1-[(trimethylsilyl)oxy]ethylidene}amino)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-(hydroxymethyl)-2-oxooxan-3-yl]ethanimidic acid |
| Derivative SMILES: | CC(O)=N[C@H]1C(=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H]3N=C(C)O[Si](C)(C)C)[C@H](O)[C@H]2N=C(C)O)[C@@H]1O |
| Derivative InChIKey: | InChIKey=QQVJFZOCHLTCTH-NZXWRZLQSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_111) - 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: | C24H39N3O16 |
| Molecular Weight (Monoisotopic Mass): | 625.233 Da |
| Derivative Type: | TMS_3_111 |
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