Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 70eV, Positive (MMDBc0004097)
Spectrum Details
| MiMe ID: | MMDBc0004097 |
|---|---|
| Compound Name: | Asperiamide C |
| Derivative IUPAC Name: | (2R,3E)-2-hydroxy-N-[(3R,4E,8E)-9-methyl-1-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(trimethylsilyl)oxy]docosa-4,8-dien-2-yl]hexadec-3-enimidic acid |
| Derivative SMILES: | CCCCCCCCCCCC/C=C/[C@@H](O)C(O)=NC(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](/C=C/CC/C=C(\C)CCCCCCCCCCCCC)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=LRKPSSAATJTOQR-SGHQXHMOSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_7) - 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: | C45H83NO9 |
| Molecular Weight (Monoisotopic Mass): | 781.6068 Da |
| Derivative Type: | TMS_1_7 |
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