Spectrum VF-NPL-LTQ001857 for inermin

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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/C16H12O5/c17-8-1-2-9-12(3-8)18-6-11-10-4-14-15(20-7-19-14)5-13(10)21-16(9)11/h1-5,11,16-17H,6-7H2
C16H12O5
284.068473484
OC1=CC=C2C(OCC3C4=CC=5OCOC5C=C4OC23)=C1
HUKSJTUUSUGIDC-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_C2_214_p13_F08_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6931425518416975
0.9999933221711382
283.23519709660457
M-H
614.3290607530968 ppm
0.1739996126045753 Da