Spectrum NGA01770 for Esculin

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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
Benzopyranoids
InChI=1S/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15+/m0/s1
XHCADAYNFIFUHF-XKNKYKOPSA-N
C15H16O9
340.079432092
O=C1OC=2C=C(O)C(OC3OC(CO)C(O)C(O)C3O)=CC2C=C1

Mass Spectral Metadata

NameValue
2.3284252800954826
0.8598161434185321
[M+H]+
341.087402092
NGA01770
2018.04.04
Nogawa T, Okano A, CSRS, RIKEN
BY-CC
340.2894
Agilent 6410 Triple Quadrupole LC/MS system
LC-ESI-QQQ
MS2
positive
0.0 ppm
0.0 Da