Spectrum CCMSLIB00000855630 for NCGC00380511-01_C26H36O11_

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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/C26H36O11/c1-12-7-15(27)10-26(3,4)16(12)6-5-13(2)36-25-23(33)22(32)21(31)19(37-25)11-35-24(34)14-8-17(28)20(30)18(29)9-14/h7-9,13,16,19,21-23,25,28-33H,5-6,10-11H2,1-4H3
C26H36O11
524.225761972
O=C(OCC1OC(OC(C)CCC2C(=CC(=O)CC2(C)C)C)C(O)C(O)C1O)C3=CC(O)=C(O)C(O)=C3
CBGLETFGTARBGG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
524.226
1
positive
C5_GC5_01_7899.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.7221128096017635
0.3149403563883013
547.215
[M+Na]+
0.9721444038926599 ppm
-5.319719999761219E-4 Da