Spectrum CCMSLIB00005719760 for Bourgeanic acid

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C22H42O5/c1-9-13(3)11-15(5)19(23)17(7)22(26)27-20(18(8)21(24)25)16(6)12-14(4)10-2/h13-20,23H,9-12H2,1-8H3,(H,24,25)/t13-,14-,15-,16-,17+,18+,19+,20+/m1/s1
C22H42O5
386.30322444399997
O=C(O)C(C)C(OC(=O)C(C)C(O)C(C)CC(C)CC)C(C)CC(C)CC
ZQEUMOKDJCSNHB-IHRHECOVSA-N

Mass Spectral Metadata

NameValue
POS_011_Bourgeanic_acid_pH_@333.002_merged.mzXML
MS2
LC-ESI
Isolated
Orbitrap
386.303
1
LDB_POSITIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
positive
2.627430065450279
0.8162570438882528
387.311
[M+H]+
0.5020358316378061 ppm
-1.944439999874703E-4 Da