Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (T3D4757)
Spectrum Details
| T3DB ID: | T3D4757 |
|---|---|
| Compound Name: | Fulvestrant |
| Derivative IUPAC Name: | (1S,3aS,4R,9bS,11aS)-11a-methyl-4-[9-(4,4,5,5,5-pentafluoropentanesulfinyl)nonyl]-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-ol |
| Derivative SMILES: | C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O |
| Derivative InChIKey: | InChIKey=PGDSDZWRSJVCLF-KEGUMJDUSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C32H47F5O3S |
| Molecular Weight (Monoisotopic Mass): | 606.3166 Da |
| Derivative Type: | TMS_1_2 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@]12CC[C@@H]3C4=CC=C(O[Si](C)(C)C)C=C4C[C@@H](CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3[C@@H]1CC[C@@H]2O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 752 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available