Spectrum CCMSLIB00000854420 for NCGC00380533-01_C16H18O10_

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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/C16H18O10/c17-5-11-13(20)14(21)15(22)16(26-11)25-8-4-10-9(23-6-24-10)3-7(8)1-2-12(18)19/h1-4,11,13-17,20-22H,5-6H2,(H,18,19)/b2-1+/t11-,13-,14+,15-,16-/m1/s1
C16H18O10
370.089996776
O=C(O)C=CC1=CC=2OCOC2C=C1OC3OC(CO)C(O)C(O)C3O
YJSHRIGISKAHBT-JFTDWGSPSA-N

Mass Spectral Metadata

NameValue
LC-ESI
isolated
Maxis II HD Q-TOF Bruker
370.09
1
positive
MS2
C7_GC7_01_7901.mzXML
GNPS-NIH-NATURALPRODUCTSLIBRARY_ROUND2_POSITIVE
mwang87, Jadhav/Dorrestein, lfnothias
1.7320052939408497
0.39993348882255036
393.079
[M+Na]+
1.9506918457472848 ppm
-7.66776000034497E-4 Da