Spectrum MoNA001520 for MMV031011

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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/C25H29ClN4O/c1-27-24(31)22-16-20-19-8-7-18(26)15-21(19)28-23(20)25(29-22)10-13-30(14-11-25)12-9-17-5-3-2-4-6-17/h2-8,15,22,28-29H,9-14,16H2,1H3,(H,27,31)/t22-/m0/s1
IZVJGHOBHCELDF-QFIPXVFZSA-N
C25H29ClN4O
436.202989228
ClC=1C=CC2=C(C1)NC3=C2CC(NC34CCN(CCC=5C=CC=CC5)CC4)C(O)=NC

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QFT
Thermo Q Exactive HF
HCD (NCE 20-30-40%)
C25H29N4OCl
436.203
436.99
pathogen_box_qe_rp_pos_proton_sept_2018_dinesh_barupal.msp
positive
2.6237808347779565
0.6547448673464239
437.210327148438
[M+H]+
1.4457105029740165 ppm
-6.320795619672026E-4 Da