Spectrum VF-NPL-LTQ002139 for barceloneic acid A

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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/C16H16O7/c1-8-3-11(18)14(16(20)21)13(4-8)23-15-9(7-17)5-10(22-2)6-12(15)19/h3-6,17-19H,7H2,1-2H3,(H,20,21)
C16H16O7
320.089602852
O=C(O)C1=C(O)C=C(C=C1OC2=C(O)C=C(OC)C=C2CO)C
ULPVIBVOKQAXJB-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_424_p18_C11_NEG_iTree_03.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.0
NaN
319.1221694946289
M-H
124.85075133453742 ppm
0.03984264262891202 Da