Spectrum VF-NPL-QEHF015100 for afzelin

Rating: (*)★(*)★(*)★(*)★(*)☆
  • Originally submitted to the Vaniya/Fiehn Natural Products Library

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
C21H20O10
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
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
25HCD
MX_C6_15_p18_B09_NEG_QEHF_592.raw
20
negative
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
1.5790312836258649
0.27651719894526533
431.0983581542969
[M-H]-
0.02942647045113205 ppm
-1.268570309775896E-5 Da