Spectrum VF-NPL-QEHF002619 for Piscidic Acid

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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/C11H12O7/c12-7-3-1-6(2-4-7)5-11(18,10(16)17)8(13)9(14)15/h1-4,8,12-13,18H,5H2,(H,14,15)(H,16,17)
C11H12O7
256.058302724
O=C(O)C(O)C(O)(C(=O)O)CC1=CC=C(O)C=C1
TUODPMGCCJSJRH-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
65HCD
NP_C1_117_p3_E07_POS_QEHF_28.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.819587471743916
0.7052283355362645
279.0474853515625
[M+Na]+
2.104919299909933 ppm
-5.873724375078382E-4 Da