Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 70eV, Positive (MMDBc0023206)
Spectrum Details
| MiMe ID: | MMDBc0023206 |
|---|---|
| Compound Name: | 6-O-acetylmalyngamide 2 |
| Derivative IUPAC Name: | (4E,7S)-N-{2-[(1R,2S,3S,5S)-5-(acetyloxy)-2-methyl-6-oxo-2,3-bis[(trimethylsilyl)oxy]cyclohexyl]-3-chloroprop-2-en-1-yl}-7-methoxytetradec-4-enimidic acid |
| Derivative SMILES: | CCCCCCC[C@@H](C/C=C/CCC(O)=NCC(=CCl)[C@H]1C(=O)[C@@H](OC(C)=O)C[C@H](O[Si](C)(C)C)[C@@]1(C)O[Si](C)(C)C)OC |
| Derivative InChIKey: | InChIKey=NTRHCVJRSBRZRO-SMMDHOTISA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_5) - 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: | C27H44ClNO7 |
| Molecular Weight (Monoisotopic Mass): | 529.2806 Da |
| Derivative Type: | TMS_2_5 |
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 | 4.63 KB |
References