Spectrum CCMSLIB00005719559 for Psoromic 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/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)
C18H14O8
358.06886740799996
O=CC1=C(O)C=C(C=2C(=O)OC3=C(OC12)C(=CC(OC)=C3C)C(=O)O)C
FUCWJKJZOHOLEO-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
Orbitrap
358.069
1
NEG_112_Psoromic_acid_Comp_2MmH_@214.536_merged.mzXML
MS2
LDB_NEGATIVE
Damien OLIVIER, mpanitchpakdi, Jean-Luc WOLFENDER Pierre-Marie ALLARD
negative
2.8840251648283908
0.6235766741254413
715.13
[2M-H]-
0.641584047484395 ppm
-4.588159998775154E-4 Da