Spectrum CCMSLIB00000852120 for NCGC00179896-02_C16H22O8_beta-D-Glucopyranoside, 4-[(1E)-3-hydroxy-1-propen-1-yl]-2-methoxyphenyl

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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
531-29-3
n/a
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
C16H22O8
342.131467664
OCC=CC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C(OC)=C1
SFLMUHDGSQZDOW-FAOXUISGSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
342.131
1
positive
A7_GA7_01_8057.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.7400452173256737
0.47835161585741176
365.121
[M+Na]+
0.6509184627929592 ppm
-2.3766400005342803E-4 Da