Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive (CDB000347)
Spectrum Details
| CDB ID: | CDB000347 |
|---|---|
| Compound Name: | cannabisin d |
| Derivative IUPAC Name: | (1R,2S)-7-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-3-[(2-{4-[(trimethylsilyl)oxy]phenyl}ethyl)carbamoyl]-1,2-dihydronaphthalene-2-carboximidic acid |
| Derivative SMILES: | COC1=CC([C@@H]2C3=CC(O)=C(OC)C=C3C=C(C(=O)NCCC3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2C(O)=NCCC2=CC=C(O)C=C2)=CC=C1O |
| Derivative InChIKey: | InChIKey=JQGPNVRKFNSYMH-FZNHDDJXSA-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: | C39H44N2O8Si |
| Molecular Weight (Monoisotopic Mass): | 696.287 Da |
| Derivative Type: | 1 TMS |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: COC1=CC([C@@H]2C3=CC(O)=C(OC)C=C3C=C(C(=O)NCCC3=CC=C(O[Si](C)(C)C)C=C3)[C@H]2C(O)=NCCC2=CC=C(O)C=C2)=CC=C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 757 Bytes |
| mzML formatted file (MZML) | Download file | 4.68 KB |
References
Not Available