Spectrum CCMSLIB00004679286 for Afzelin

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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
482-39-3
18825531
InChI=1S/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
C21H20O10
432.10564683999996
O=C1C(OC2OC(C)C(O)C(O)C2O)=C(OC=3C=C(O)C=C(O)C13)C=4C=CC(O)=CC4
SOSLMHZOJATCCP-AEIZVZFYSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
432.106
1
f.kbkang/Rhamnaceae/Standards/180118_Afzelin.mzXML;
MS2
GNPS-LIBRARY
Kyo BIn Kang, kbkang, Sang Hyun Sung
negative
3.863464703645638
0.6456393454781174
431.097
[M-H]-
3.1798875890873 ppm
-0.0013708399999927678 Da