Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 70eV, Positive (MMDBc0054458)
Spectrum Details
| MiMe ID: | MMDBc0054458 |
|---|---|
| Compound Name: | dihydrodigoxin |
| Derivative IUPAC Name: | 4-{11-[(tert-butyldimethylsilyl)oxy]-7-{[5-({5-[(4,5-dihydroxy-6-methyloxan-2-yl)oxy]-4-hydroxy-6-methyloxan-2-yl}oxy)-4-hydroxy-6-methyloxan-2-yl]oxy}-3a-hydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}oxolan-2-one |
| Derivative SMILES: | CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O[Si](C)(C)C(C)(C)C)C5(C)C(C7COC(=O)C7)CCC65O)C4)OC3C)OC2C)CC(O)C1O |
| Derivative InChIKey: | InChIKey=ILGLAKNUJCTCFK-UHFFFAOYNA-N |
| Spectrum Type: | Predicted GC-MS Spectrum - GC-MS (TBDMS_1_5) - 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: | C41H66O14 |
| Molecular Weight (Monoisotopic Mass): | 782.4453 Da |
| Derivative Type: | TBDMS_1_5 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O[Si](C)(C)C(C)(C)C)C5(C)C(C7COC(=O)C7)CCC65O)C4)OC3C)OC2C)CC(O)C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 759 Bytes |
| mzML formatted file (MZML) | Download file | 4.67 KB |
References
Not Available