Predicted GC-MS Spectrum - GC-MS (TMS_3_14) - 70eV, Positive (MMDBc0055927)
Spectrum Details
MiMe ID: | MMDBc0055927 |
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Compound Name: | dihydroouabagenin |
Derivative IUPAC Name: | 4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,10-dihydroxy-9a-(hydroxymethyl)-11a-methyl-5a,7,9-tris[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]oxolan-2-one |
Derivative SMILES: | C[C@]12C[C@@H](O)[C@H]3[C@@H](CC[C@]4(O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)C[C@@H](O[Si](C)(C)C)[C@]34CO)[C@@]1(O)CC[C@@H]2C1COC(=O)C1 |
Derivative InChIKey: | InChIKey=LISKVUSCRKRJFS-WLMJPSDZSA-N |
Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_3_14) - 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: | C23H36O8 |
Molecular Weight (Monoisotopic Mass): | 440.241 Da |
Derivative Type: | TMS_3_14 |
Notes
Predicted by CFM-ID 2.0, energy0
Documentation
Document Description | Download | File Size |
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Generated list of m/z values for the spectrum (TSV) | Download file | 776 Bytes |
mzML formatted file (MZML) | Download file | 4.64 KB |
References