Spectrum MoNA001619 for MMV688411

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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/C20H21N7/c21-19-17-18(15-9-14-3-1-2-4-16(14)23-10-15)26-27(20(17)25-12-24-19)11-13-5-7-22-8-6-13/h1-4,9-10,12-13,22H,5-8,11H2,(H2,21,24,25)
JSONRPFPVGYCOB-UHFFFAOYSA-N
C20H21N7
359.18584367200003
N=1C=NC2=C(C1N)C(=NN2CC3CCNCC3)C=4C=NC=5C=CC=CC5C4

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C20H21N7
359.186
359.43
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
1.3400814062229895
0.44016144851441824
360.193001492252
[M+H]+
2.254845998322261 ppm
-8.121797480384885E-4 Da