Spectrum Details
MiMe ID:MMDBc0000100
Compound Name:7-Ketodeoxycholic acid
Derivative IUPAC Name:(4R)-4-[(1R,3aR,5aS,7R,9aS,9bR,11S,11aR)-9a,11a-dimethyl-4,7,11-tris[(trimethylsilyl)oxy]-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Derivative SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C
Derivative InChIKey:InChIKey=JNAPPFQKZWBODC-RFLLAEFBSA-N
Spectrum Type:Predicted GC-MS Spectrum - GC-MS (TMS_3_6) - 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:TMS_3_6
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2C3=C(O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O[Si](C)(C)C)[C@@]21C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file752 Bytes
mzML formatted file (MZML)Download file4.67 KB
References
Not Available