Spectrum VF-NPL-QTOF006547 for Agaric 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/C22H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20(25)26)22(29,21(27)28)17-19(23)24/h18,29H,2-17H2,1H3,(H,23,24)(H,25,26)(H,27,28)
HZLCGUXUOFWCCN-UHFFFAOYSA-N
C22H40O7
416.27740362
O=C(O)CC(O)(C(=O)O)C(C(=O)O)CCCCCCCCCCCCCCCC

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
negative
10 V
NP_C2_58
6.036 minutes
0.7398327586910075
0.3801988283221485
415.2709
[M-H]-
1.859942509818998 ppm
7.723800000007941E-4 Da