Spectrum VF-NPL-LTQ006027 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
3.50 kV
275 C
ESI Ion Max
35
NP_C1_117_p3_E07_POS_iTree_07.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
0.057902898331802496
0.08353622427638929
297.02457024069395
M-H
141313.37176140235 ppm
41.97354351669395 Da