Predicted GC-MS Spectrum - GC-MS (TMS_4_1) - 70eV, Positive (MMDBc0003703)
Spectrum Details
| MiMe ID: | MMDBc0003703 |
|---|---|
| Compound Name: | Cadystin B |
| Derivative IUPAC Name: | (2S)-2-{[(2R)-2-{[(4S)-4-amino-5-oxo-1,5-bis[(trimethylsilyl)oxy]pentylidene]amino}-3-sulfanyl-1-[(trimethylsilyl)oxy]propylidene]amino}-5-{[(1R)-1-[(carboxymethyl)-C-hydroxycarbonimidoyl]-2-sulfanylethyl]imino}-5-[(trimethylsilyl)oxy]pentanoic acid |
| Derivative SMILES: | C[Si](C)(C)OC(=O)[C@@H](N)CCC(=N[C@@H](CS)C(=N[C@@H](CCC(=N[C@@H](CS)C(O)=NCC(=O)O)O[Si](C)(C)C)C(=O)O)O[Si](C)(C)C)O[Si](C)(C)C |
| Derivative InChIKey: | InChIKey=FRCOYIHUJOXBAS-MLCQCVOFSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TMS_4_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: | C18H29N5O10S2 |
| Molecular Weight (Monoisotopic Mass): | 539.1356 Da |
| Derivative Type: | TMS_4_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 | 766 Bytes |
| mzML formatted file (MZML) | Download file | 4.63 KB |
References