Spectrum VF-NPL-LTQ005079 for Parfumine

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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/C20H19NO5/c1-21-6-5-11-7-16(24-2)14(22)8-13(11)20(21)9-12-3-4-15-18(26-10-25-15)17(12)19(20)23/h3-4,7-8,22H,5-6,9-10H2,1-2H3
C20H19NO5
353.12632270800003
O=C1C2=C3OCOC3=CC=C2CC14C5=CC(O)=C(OC)C=C5CCN4C
AHNUBWYOIHCGFN-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
35
MX_UC_1826_p23_B10_NEG_iTree_02.raw
negative
Linear Ion Trap
Thermo Finnigan LTQ
Arpana Vaniya
direct infusion
3.50 kV
275 C
ESI Ion Max
0.6507816001910991
0.9388793872974828
352.1070643833705
M-H
34.030344294563385 ppm
-0.011982324629514096 Da