Spectrum VF-NPL-QEHF000935 for 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0⁷,¹²]docosa-6,10,17,21-tetraene-11,22-dicarboxylate

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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/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12-,13-/m1/s1
C13H18O6
270.110338296
OCC1OC(OCC=2C=CC=CC2)C(O)C(O)C1O
GKHCBYYBLTXYEV-UJPOAAIJSA-N

Mass Spectral Metadata

NameValue
45HCD
MX_C1_169_p3_E11_POS_QEHF_216.raw
12
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.3218099352925887
0.5884051334677012
288.1441650390625
[M+NH4]+
16.49610685987377 ppm
-0.004753256937533479 Da