Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0001634)
Spectrum Details
| MiMe ID: | MMDBc0001634 |
|---|---|
| Compound Name: | Anthcolorin E |
| Derivative IUPAC Name: | (3R)-3-{[(2S,4aR,5S,6S,8aS)-5-[(3S)-3,4-dihydroxy-4-methylpentyl]-5,8a-dimethyl-1-methylidene-6-[(trimethylsilyl)oxy]-decahydronaphthalen-2-yl]methyl}-1-(2-methylbut-3-en-2-yl)-2,3-dihydro-1H-indol-2-one |
| Derivative SMILES: | C=CC(C)(C)N1C(=O)[C@H](C[C@@H]2CC[C@@H]3[C@](C)(CC[C@H](O[Si](C)(C)C)[C@@]3(C)CC[C@H](O)C(C)(C)O)C2=C)C2=CC=CC=C21 |
| Derivative InChIKey: | InChIKey=BALPWJBGLORAAN-XFDXPINNSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 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: | C33H49NO4 |
| Molecular Weight (Monoisotopic Mass): | 523.3662 Da |
| Derivative Type: | TMS_1_2 |
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 | 778 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References