Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive (MMDBc0007636)
Spectrum Details
| MiMe ID: | MMDBc0007636 |
|---|---|
| Compound Name: | Malformin B1a |
| Derivative IUPAC Name: | (1S,4S,7R,10S,13S)-4-[(2R)-butan-2-yl]-7-(2-methylpropyl)-10-(propan-2-yl)-6-[(trimethylsilyl)oxy]-15,16-dithia-2,5,8,11,19-pentaazabicyclo[11.4.2]nonadeca-2,5,8,11,18-pentaene-3,9,12,18-tetrol |
| Derivative SMILES: | CC[C@@H](C)[C@@H]1N=C(O[Si](C)(C)C)[C@@H](CC(C)C)N=C(O)[C@H](C(C)C)N=C(O)[C@H]2CSSC[C@@H](N=C1O)C(O)=N2 |
| Derivative InChIKey: | InChIKey=LUAJTTWJACFCNX-SOXBMFEASA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 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: | C23H39N5O5S2 |
| Molecular Weight (Monoisotopic Mass): | 529.2393 Da |
| Derivative Type: | TMS_1_1 |
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 | 772 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References