Spectrum CCMSLIB00000854905 for NCGC00169593-02_C14H20O6_2-Phenylethyl beta-D-glucopyranoside

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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
18997-54-1
n/a
InChI=1S/C14H20O6/c15-8-10-11(16)12(17)13(18)14(20-10)19-7-6-9-4-2-1-3-5-9/h1-5,10-18H,6-8H2/t10-,11-,12+,13-,14-/m1/s1
C14H20O6
284.12598835999995
OCC1OC(OCCC=2C=CC=CC2)C(O)C(O)C1O
MLRIJUWUQTVDQE-RKQHYHRCSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
284.126
1
positive
C4_GC4_01_7898.mzXML
MS2
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
3.2996619748499
0.7369697906532068
285.133
[M+H]+
3.361098154089744 ppm
-9.583599999700709E-4 Da