Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0023205)
Spectrum Details
| MiMe ID: | MMDBc0023205 |
|---|---|
| Compound Name: | 6,8-di-O-acetylmalyngamide 2 |
| Derivative IUPAC Name: | (1S,3R,4S,5S)-5-(acetyloxy)-3-(1-chloro-3-{[(4E,7S)-7-methoxy-1-[(trimethylsilyl)oxy]tetradec-4-en-1-ylidene]amino}prop-1-en-2-yl)-4-hydroxy-4-methyl-2-oxocyclohexyl acetate |
| Derivative SMILES: | CCCCCCC[C@@H](C/C=C/CCC(=NCC(=CCl)[C@H]1C(=O)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]1(C)O)O[Si](C)(C)C)OC |
| Derivative InChIKey: | InChIKey=GQXMOKYGTCSXKA-OQAAFOSNSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C29H46ClNO8 |
| Molecular Weight (Monoisotopic Mass): | 571.2912 Da |
| Derivative Type: | TMS_1_1 |
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 | 786 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References