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-N-[2-(4-hydroxyphenyl)ethyl]-3-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-6-methoxy-1-{3-methoxy-4-[(trimethylsilyl)oxy]phenyl}-1,2-dihydronaphthalene-2-carboximidic acid |
| Derivative SMILES: | COC1=CC2=C(C=C1O)[C@@H](C1=CC=C(O[Si](C)(C)C)C(OC)=C1)[C@H](C(O)=NCCC1=CC=C(O)C=C1)C(C(=O)NCCC1=CC=C(O)C=C1)=C2 |
| Derivative InChIKey: | InChIKey=JBVWTYLZUFPBRV-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=CC2=C(C=C1O)[C@@H](C1=CC=C(O[Si](C)(C)C)C(OC)=C1)[C@H](C(O)=NCCC1=CC=C(O)C=C1)C(C(=O)NCCC1=CC=C(O)C=C1)=C2)
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