Spectrum CCMSLIB00004679181 for Tsitsikammamine A

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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
[C18H14N3O2]+
304.10805310809076
O=C1C=2NC=C(C=3C=CC(O)=CC3)C2C4=[NH+]CCC5=CNC1=C54
InChI=1S/C18H13N3O2/c22-11-3-1-9(2-4-11)12-8-21-17-14(12)15-13-10(5-6-19-15)7-20-16(13)18(17)23/h1-4,7-8,20-22H,5-6H2/p+1
YEAXSAGTEKAYBH-UHFFFAOYSA-O

Mass Spectral Metadata

NameValue
MS2
LC-ESI
Crude
qTof
0.0
1
f.shaq/Sponges/march14/15-25A_RA8_01_1436.mzXML;
GNPS-LIBRARY
shaq, Dorrington, J. Kalinski
positive
3.3820663389561134
0.599454456876362
304.11
[M+H]+
3308.089533690915 ppm
-1.0060231080907442 Da