Spectrum Details
MiMe ID:MMDBc0054617
Compound Name:ouabain
Derivative IUPAC Name:4-[(1R,3aS,3bR,5aS,7S,9R,9aR,9bS,10R,11aR)-3a,5a-dihydroxy-9a-(hydroxymethyl)-11a-methyl-7-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-9,10-bis[(trimethylsilyl)oxy]-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-2,5-dihydrofuran-2-one
Derivative SMILES:C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O
Derivative InChIKey:InChIKey=NLDUDFGSWYXYIS-YBGZJPFISA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_2_9) - 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:C29H44O12
Molecular Weight (Monoisotopic Mass):584.2833 Da
Derivative Type:TMS_2_9
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O[Si](C)(C)C)[C@]3(CO)[C@H]4[C@H](O[Si](C)(C)C)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file758 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available