Spectrum MoNA001483 for MMV021375

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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/C17H20N4/c1-11(2)10-18-14-9-12(3)19-17-15(20-21-16(14)17)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,18,19)(H,20,21)
WQRRSTVFXTYOJZ-UHFFFAOYSA-N
C17H20N4
280.16879664
N=1NC2=C(N=C(C=C2NCC(C)C)C)C1C=3C=CC=CC3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C17H20N4
280.169
280.37
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
0.3214233098118285
0.12935025540667722
281.176038555266
[M+H]+
2.5894266727185724 ppm
-7.280847339643515E-4 Da