Spectrum VF-NPL-QEHF025289 for Cotarnine Chloride

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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/C12H15NO4.ClH/c1-13-4-3-7-5-8-10(17-6-16-8)11(15-2)9(7)12(13)14;/h5,12,14H,3-4,6H2,1-2H3;1H/p-1
[C12H15ClNO4]-
272.06950921990926
[Cl-].OC1C2=C(OC)C=3OCOC3C=C2CCN1C
UONSFNPHCTWRGS-UHFFFAOYSA-M

Mass Spectral Metadata

NameValue
45HCD
NP_UC_2030_p1_F05_4.raw
9
positive
ESI-QFT
Thermo Q Exactive HF
Arpana Vaniya
MS2
direct injection
3.2620919052820367
0.641185284825282
295.0581665039062
[M+Na]+
3.7711750746530934 ppm
-0.0011127160030923733 Da