Spectrum CCMSLIB00005720161 for Fumariline

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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/C20H17NO5/c1-21-5-4-11-6-15-16(25-9-24-15)7-13(11)20(21)8-12-2-3-14-18(26-10-23-14)17(12)19(20)22/h2-3,6-7H,4-5,8-10H2,1H3/t20-/m0/s1
C20H17NO5
351.110672644
O=C1C2=C3OCOC3=CC=C2CC14C5=CC=6OCOC6C=C5CCN4C
GGQGUBWFVKJOER-FQEVSTJZSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Isolated
qTof
351.111
1
f.pilepoga/Alkalo ANGERS/Fumaritine.mgf;
MS2
GNPS-LIBRARY
pilepoga, Le Pogam
positive
2.8991616240889053
0.9379235865683635
352.116
[M+H]+
7.505038112414442 ppm
-0.0026426439999909235 Da