Spectrum CCMSLIB00004751296 for Virensic 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
C18H14O8
358.068867408
O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=C(C(=O)O)C(O)=C3C)C)C
InChI=1S/C18H14O8/c1-6-4-10(20)9(5-19)16-11(6)18(24)26-15-8(3)13(21)12(17(22)23)7(2)14(15)25-16/h4-5,20-21H,1-3H3,(H,22,23)
FOKAHYDSEWGOHN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
358.069
1
NEG_102_Virensic_acid.mzXML
MS2
LDB_NEGATIVE
Joel BOUSTIE Pierre LE POGAM, Damien OLIVIER, dolivierj
negative
3.879246440677088
0.4351749466781928
357.058
[M-H]-
10.058332259839801 ppm
-0.00359140800003388 Da