Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive (MMDBc0011451)
Spectrum Details
| MiMe ID: | MMDBc0011451 |
|---|---|
| Compound Name: | 4-(4'-(2'-methoxy-4'-sulfoxy-3',5',6'-trimethylbenzoyloxy)-2'-hydroxy-3',5',6'-trimethylbenzoyloxy)-2-methoxy-3,5,6-trimethylbenzoic acid |
| Derivative IUPAC Name: | 2-methoxy-4-{4-[2-methoxy-3,5,6-trimethyl-4-({[(trimethylsilyl)oxy]sulfonyl}oxy)benzoyloxy]-2,3,5-trimethyl-6-[(trimethylsilyl)oxy]benzoyloxy}-3,5,6-trimethylbenzoic acid |
| Derivative SMILES: | COC1=C(C)C(OC(=O)C2=C(C)C(C)=C(OC(=O)C3=C(C)C(C)=C(OS(=O)(=O)O[Si](C)(C)C)C(C)=C3OC)C(C)=C2O[Si](C)(C)C)=C(C)C(C)=C1C(=O)O |
| Derivative InChIKey: | InChIKey=BVIAGYFFQMZJEM-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: | C32H36O13S |
| Molecular Weight (Monoisotopic Mass): | 660.1877 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 | 777 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References