Spectrum CCMSLIB00000847830 for NCGC00385623-01!4,6-dihydroxy-3-(6-hydroxy-1-oxo-3-pentylisochromen-8-yl)oxy-2-pentylbenzoic 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
n/a
n/a
InChI=1S/C26H30O8/c1-3-5-7-9-17-12-15-11-16(27)13-21(22(15)26(32)33-17)34-24-18(10-8-6-4-2)23(25(30)31)19(28)14-20(24)29/h11-14,27-29H,3-10H2,1-2H3,(H,30,31)
C26H30O8
470.19406791999995
O=C(O)C=1C(O)=CC(O)=C(OC2=CC(O)=CC=3C=C(OC(=O)C23)CCCCC)C1CCCCC
BRRNOCJIAXDCCX-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
470.194
1
positive
E12_GE12_01_2637.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
4.354404686835322
0.657757784693367
471.201
[M+H]+
2.202711793758155 ppm
-0.0010379199999306365 Da