Spectrum Details
MiMe ID:MMDBc0000100
Compound Name:7-Ketodeoxycholic acid
Derivative IUPAC Name:tert-butyldimethylsilyl (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethyl-4-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Derivative SMILES:C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C
Derivative InChIKey:InChIKey=SDMVDXBFBWKKHA-CCIGFWRFSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 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:C24H38O5
Molecular Weight (Monoisotopic Mass):406.2719 Da
Derivative Type:TBDMS_1_1
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)O[Si](C)(C)C(C)(C)C)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file751 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available