Spectrum PT208430 for 4-deoxyphloridzin

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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
420.41
C21H24O9
420.142032348
O=C(C=1C(O)=CC(O)=CC1OC2OC(CO)C(O)C(O)C2O)CCC=3C=CC=CC3
InChI=1S/C21H24O9/c22-10-16-18(26)19(27)20(28)21(30-16)29-15-9-12(23)8-14(25)17(15)13(24)7-6-11-4-2-1-3-5-11/h1-5,8-9,16,18-23,25-28H,6-7,10H2
NLGUKXQDDTZCDG-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
PT208430
Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
Copyright(C) 2009 Plant Science Center, RIKEN
Q-Tof Premier, Waters
LC-Q-TOF/MS
ESI
120 C
Q
Q
LOW-ENERGY CID
Ramp 5-45 V
TOF
Continuum
CH3CN/H2O
3.0 kV
35.0 V
[M-H]-
MS2
negative
1.674764699075428
0.6984311275283339
419.13423
[M-H]-
1.2557981723276552 ppm
-5.263479999939591E-4 Da