Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0012149)
Spectrum Details
| MiMe ID: | MMDBc0012149 |
|---|---|
| Compound Name: | Pestaloficiol U |
| Derivative IUPAC Name: | methyl 4-chloro-2-{6-hydroxy-3-[6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-en-1-yl)-2H-chromen-4-yl]-4-methyl-2-[(trimethylsilyl)oxy]benzoyl}-5-methoxy-3-[(trimethylsilyl)oxy]benzoate |
| Derivative SMILES: | COC(=O)C1=CC(OC)=C(Cl)C(O[Si](C)(C)C)=C1C(=O)C1=C(O)C=C(C)C(C2=CC(C)(C)OC3=C(CC=C(C)C)C=C(O)C=C23)=C1O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=XYXQSFFQKAUCAA-UHFFFAOYSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 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: | C33H33ClO9 |
| Molecular Weight (Monoisotopic Mass): | 608.1813 Da |
| Derivative Type: | TMS_2_3 |
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 | 774 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References