Spectrum Details
CDB ID:CDB000025
Compound Name:Cannabicyclolic acid
Derivative IUPAC Name:(1S,9S,12R,14S)-9,13,13-trimethyl-5-pentyl-3-[(trimethylsilyl)oxy]-8-oxatetracyclo[7.4.1.0²,⁷.0¹²,¹⁴]tetradeca-2(7),3,5-triene-4-carboxylic acid
Derivative SMILES:CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1C(=O)O)[C@H]1[C@@H]3[C@@H](CC[C@]3(C)O2)C1(C)C
Derivative InChIKey:InChIKey=ZMTKKJPZNDDCMN-AQVRWDIJSA-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:C25H38O4Si
Molecular Weight (Monoisotopic Mass):430.254 Da
Derivative Type:1 TMS
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CCCCCC1=CC2=C(C(O[Si](C)(C)C)=C1C(=O)O)[C@H]1[C@@H]3[C@@H](CC[C@]3(C)O2)C1(C)C)
Documentation
Document DescriptionDownloadFile Size
List of m/z values for the spectrum (TXT)Download file746 Bytes
mzML formatted file (MZML)Download file4.68 KB
References
Not Available