Predicted GC-MS Spectrum - GC-MS (TBDMS_2_5) - 70eV, Positive (MMDBc0000105)
Spectrum Details
| MiMe ID: | MMDBc0000105 |
|---|---|
| Compound Name: | Nutriacholic acid |
| Derivative IUPAC Name: | (4S)-4-[(3aS,3bS,5aS,7R,9aS,9bS,11aR)-4,7-bis[(tert-butyldimethylsilyl)oxy]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoic acid |
| Derivative SMILES: | C[C@@H](CCC(=O)O)C1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C |
| Derivative InChIKey: | InChIKey=VSDPAPXQHNBGJT-KHDDZPJDSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_2_5) - 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: | C24H38O4 |
| Molecular Weight (Monoisotopic Mass): | 390.277 Da |
| Derivative Type: | TBDMS_2_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H](CCC(=O)O)C1CC[C@H]2[C@@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@@H]4C[C@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 756 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available