Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB000776)
Spectrum Details
| CDB ID: | CDB000776 |
|---|---|
| Compound Name: | 3,3'-Demethyl-grossamide |
| Derivative IUPAC Name: | (2R,3S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-N-[2-(4-hydroxyphenyl)ethyl]-5-{2-[(2-{4-[(trimethylsilyl)oxy]phenyl}ethyl)carbamoyl]ethyl}-2,3-dihydro-1-benzofuran-3-carboxamide |
| Derivative SMILES: | C[Si](C)(C)OC1=CC=C(CCNC(=O)CCC2=CC(O)=C3O[C@@H](C4=CC=C(O)C(O)=C4)[C@@H](C(=O)NCCC4=CC=C(O)C=C4)C3=C2)C=C1 |
| Derivative InChIKey: | InChIKey=ZRQGJECJLCHTIU-PXLJZGITSA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (1 TMS) - 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: | C37H42N2O8Si |
| Molecular Weight (Monoisotopic Mass): | 670.271 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[Si](C)(C)OC1=CC=C(CCNC(=O)CCC2=CC(O)=C3O[C@@H](C4=CC=C(O)C(O)=C4)[C@@H](C(=O)NCCC4=CC=C(O)C=C4)C3=C2)C=C1)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 749 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available