You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Toxin, Toxin Target Database.
Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 70eV, Positive (T3D4284)
Spectrum Details
T3DB ID: | T3D4284 |
---|---|
Compound Name: | 18-Hydroxycorticosterone |
Derivative IUPAC Name: | 1-[(1S,3aS,3bS,9aR,9bS,10S,11aR)-10-hydroxy-11a-(hydroxymethyl)-9a-methyl-7-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,4H,5H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-[(trimethylsilyl)oxy]ethan-1-one |
Derivative SMILES: | C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12 |
Derivative InChIKey: | InChIKey=QFSFYQZBSOLGIM-LQXIDZSYSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_2_4) - 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: | C21H30O5 |
Molecular Weight (Monoisotopic Mass): | 362.2093 Da |
Derivative Type: | TMS_2_4 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@]12CC=C(O[Si](C)(C)C)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO[Si](C)(C)C)CC[C@@H]12)
Documentation
Document Description | Download | File Size |
---|---|---|
List of m/z values for the spectrum (TXT) | Download file | 762 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available