Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive (MMDBc0022337)
Spectrum Details
| MiMe ID: | MMDBc0022337 |
|---|---|
| Compound Name: | Dudawalamide A |
| Derivative IUPAC Name: | (3R,9R,13S,16S,19S,24aS)-3-benzyl-19-[(2S)-butan-2-yl]-14-hydroxy-2,10,10,13,16,18-hexamethyl-9-(pent-4-yn-1-yl)-4-[(trimethylsilyl)oxy]-1H,2H,3H,6H,7H,9H,10H,11H,13H,16H,17H,18H,19H,20H,22H,23H,24H,24aH-pyrrolo[2,1-i]1,19-dioxa-4,7,10,13,16-pentaazacyclodocosane-1,7,11,17,20-pentone |
| Derivative SMILES: | C#CCCC[C@H]1OC(=O)CN=C(O[Si](C)(C)C)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](C)N=C(O)[C@H](C)OC(=O)C1(C)C |
| Derivative InChIKey: | InChIKey=YWDAXVFNFHSAOA-VHYAKHJPSA-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: | C40H57N5O9 |
| Molecular Weight (Monoisotopic Mass): | 751.4156 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 | 774 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References