Spectrum CCMSLIB00000081688 for Dicentrinone

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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
16408-78-9
InChI=1S/C19H13NO5/c1-22-12-6-10-11(7-13(12)23-2)18(21)17-15-9(3-4-20-17)5-14-19(16(10)15)25-8-24-14/h3-7H,8H2,1-2H3
C19H13NO5
335.07937251600003
O=C1C2=NC=CC3=CC=4OCOC4C(C=5C=C(OC)C(OC)=CC15)=C23
NEQVOBXBOFZEMR-UHFFFAOYSA-N

Mass Spectral Metadata

NameValue
DI-ESI
Isolated
qTof
335.079
1
gnps_Dicentrinone_pos_MplusH.mgf
MS2
GNPS-LIBRARY
rsilva, Denise Silva, Norberto Lopes
positive
2.8240064396525946
0.7820743943704371
336.023
[M+H]+
191.48247590197877 ppm
-0.06434251600001062 Da