Spectrum VF-NPL-LTQ000631 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
35
MX_C1_169_p3_E11_POS_iTree_06.raw
positive
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6454224354971826
0.40102350672294723
309.06162806919644
M-H
129289.96078494098 ppm
39.958565773196426 Da