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Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive (T3D4245)
Spectrum Details
T3DB ID: | T3D4245 |
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Compound Name: | Deoxycorticosterone |
Derivative IUPAC Name: | (1S,3aS,3bS,9aR,9bS,11aS)-1-{1-[(tert-butyldimethylsilyl)oxy]-2-hydroxyethenyl}-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one |
Derivative SMILES: | CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
Derivative InChIKey: | InChIKey=SRLGWTZUTIKSOB-JRZBRKEGSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_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 |
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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: | C21H30O3 |
Molecular Weight (Monoisotopic Mass): | 330.2195 Da |
Derivative Type: | TBDMS_1_3 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(C)(C)[Si](C)(C)OC(=CO)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)
Documentation
Document Description | Download | File Size |
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List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available