Spectrum CCMSLIB00000846185 for NCGC00380251-01!

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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/C22H24O8/c1-8-6-10(23)15-13-12(8)18-16(21(3,4)9(2)30-18)17(25)14(13)19(26)22(15,29-5)7-11(24)20(27)28/h6,9,11,23-25H,7H2,1-5H3,(H,27,28)
C22H24O8
416.147117728
O=C(O)C(O)CC1(OC)C(=O)C2=C(O)C3=C(OC(C)C3(C)C)C4=C2C1=C(O)C=C4C
BADPZPNBPIOSER-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
416.147
1
negative
A2_RA2_01_2964.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_NEGATIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.2489212783511279
0.5684085692620658
415.14
[M-H]-
0.38124969881161597 ppm
1.5827199996465424E-4 Da