Spectrum VF-NPL-QTOF006462 for acanthoside B

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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
WEKCEGQSIIQPAQ-IRBNZIFYSA-N
C28H36O13
580.2155912119999
OC1=C(OC)C=C(C=C1OC)C2OCC3C(OCC23)C4=CC(OC)=C(OC5OC(CO)C(O)C(O)C5O)C(OC)=C4
InChI=1S/C28H36O13/c1-34-16-5-12(6-17(35-2)21(16)30)25-14-10-39-26(15(14)11-38-25)13-7-18(36-3)27(19(8-13)37-4)41-28-24(33)23(32)22(31)20(9-29)40-28/h5-8,14-15,20,22-26,28-33H,9-11H2,1-4H3/t14-,15-,20+,22+,23-,24+,25+,26+,28-/m0/s1

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent 6530 Q-TOF
Arpana Vaniya and Alberto Valdes Tabernero
positive
10 V
MX_C2_246
2.586 minutes
2.7227261048830678
0.6794359188591199
598.2495
[M+NH4]+
7.808133562917067 ppm
-0.004671211999948355 Da