Spectrum CCMSLIB00004751216 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
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
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
ZQEUMOKDJCSNHB-IHRHECOVSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
386.303
1
NEG_011_Bourgeanic_acid.mzXML
MS2
LDB_NEGATIVE
Joel BOUSTIE Pierre LE POGAM, Damien OLIVIER, dolivierj
negative
1.0544645265341461
0.12204782859282175
385.292
[M-H]-
10.24792624815045 ppm
-0.003948444000002382 Da