Predicted GC-MS Spectrum - GC-MS (TMS_2_52) - 70eV, Positive (MMDBc0031529)
Spectrum Details
| MiMe ID: | MMDBc0031529 |
|---|---|
| Compound Name: | 1,6-Anhydrous-N-Acetylmuramyl-tetrapeptide |
| Derivative IUPAC Name: | (6S)-6-{[(2R)-4-carboxy-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2R)-1-hydroxy-2-{[(2R,3S,4R,5S)-3-hydroxy-5-[(1-hydroxyethylidene)amino]-2-(hydroxymethyl)oxan-4-yl]oxy}propylidene]amino}propylidene]amino}butylidene]amino}-7-[(1-carboxyethyl)imino]-2-[(trimethylsilyl)amino]-7-[(trimethylsilyl)oxy]heptanoic acid |
| Derivative SMILES: | CC(O)=N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(O)=N[C@@H](CCCC(N[Si](C)(C)C)C(=O)O)C(=NC(C)C(=O)O)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=BWIZHVMPJGULKM-RRPCTHDLSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_52) - 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: | C29H48N6O15 |
| Molecular Weight (Monoisotopic Mass): | 720.3178 Da |
| Derivative Type: | TMS_2_52 |
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 | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.64 KB |
References