Predicted GC-MS Spectrum - GC-MS (TMS_4_3) - 70eV, Positive (MMDBc0054446)
Spectrum Details
| MiMe ID: | MMDBc0054446 |
|---|---|
| Compound Name: | dehydrocholic acid |
| Derivative IUPAC Name: | trimethylsilyl (4R)-4-[(1R,3aS,3bS,5aS,9aS,9bS,11aR)-9a,11a-dimethyl-4,7,11-tris[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,5aH,6H,9H,9aH,9bH,11aH-cyclopenta[a]phenanthren-1-yl]pentanoate |
| Derivative SMILES: | C[C@H](CCC(=O)O[Si](C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(O[Si](C)(C)C)=C[C@@H]4CC(O[Si](C)(C)C)=CC[C@]4(C)[C@H]3C=C(O[Si](C)(C)C)[C@@]21C |
| Derivative InChIKey: | InChIKey=DFHDAPKCNQKHRI-LSOGLWLSSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_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: | C24H34O5 |
| Molecular Weight (Monoisotopic Mass): | 402.2406 Da |
| Derivative Type: | TMS_4_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 | 780 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References