Spectrum VF-NPL-LTQ004383 for astilbin

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  • 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
InChI=1S/C21H22O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-26,28-29H,1H3/t7-,15-,17+,18+,19+,20-,21-/m0/s1
C21H22O11
450.116211524
O=C1C=2C(O)=CC(O)=CC2OC(C3=CC=C(O)C(O)=C3)C1OC4OC(C)C(O)C(O)C4O
ZROGCCBNZBKLEL-MPRHSVQHSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_106_p02_B05_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
449.0795555114746
M-H
65.4227344906221 ppm
-0.029380012525393795 Da