Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive (MMDBc0022721)
Spectrum Details
| MiMe ID: | MMDBc0022721 |
|---|---|
| Compound Name: | 24-epi-6β,16β-diacetoxy-25-hydroxy-3,7-dioxo-29-nordammara-1,17(20)-diene-21,24-lactone |
| Derivative IUPAC Name: | (2S,3aS,3bS,5aS,6S,9aR,9bS,11aR)-5-(acetyloxy)-1-[(6S)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-3a,3b,6,9a-tetramethyl-7-oxo-4-[(trimethylsilyl)oxy]-1H,2H,3H,3aH,3bH,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl acetate |
| Derivative SMILES: | CC(=O)OC1=C(O[Si](C)(C)C)[C@@]2(C)[C@@H](CC[C@H]3C(=C4CC[C@@H](C(C)(C)O)OC4=O)[C@@H](OC(C)=O)C[C@@]32C)[C@@]2(C)CCC(=O)[C@@H](C)[C@H]12 |
| Derivative InChIKey: | InChIKey=GCEXPOOPWYOVIB-LIEBZFIHSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_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 |
|---|---|
| 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: | C33H46O9 |
| Molecular Weight (Monoisotopic Mass): | 586.3142 Da |
| Derivative Type: | TMS_1_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 | 781 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References