Spectrum VF-NPL-QEHF004481 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
45HCD
MX_C2_214_p13_F08_POS_QEHF_902.raw
13
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.580276279770836
0.6386733312074436
307.0576782226562
[M+Na]+
1.8408963002672607 ppm
-5.652613438087428E-4 Da