Spectrum VF-NPL-LTQ006071 for Lecanoric Acid

CLEAN

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  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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/C16H14O7/c1-7-3-9(17)5-11(18)14(7)16(22)23-10-4-8(2)13(15(20)21)12(19)6-10/h3-6,17-19H,1-2H3,(H,20,21)
C16H14O7
318.073952788
O=C(O)C1=C(O)C=C(OC(=O)C=2C(O)=CC(O)=CC2C)C=C1C
HEMSJKZDHNSSEW-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
NP_C1_158_p3_F05_POS_iTree_19.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.06324670039544183
0.09124570101309398
357.0524108886719
M-H
111988.41649367647 ppm
39.98573410067189 Da