Spectrum KO009179 for Pentamidine

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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/C19H24N4O2/c20-18(21)14-4-8-16(9-5-14)24-12-2-1-3-13-25-17-10-6-15(7-11-17)19(22)23/h4-11H,1-3,12-13H2,(H3,20,21)(H3,22,23)
XDRYMKDFEDOLFX-UHFFFAOYSA-N
C19H24N4O2
340.189926008
N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(=N)N)C=C1

Mass Spectral Metadata

NameValue
KO009179
2011.05.10 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID P209
340.18993
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS2
0.9
LC/MSD Trap Control and Data Analysis
positive
0.47519083758435254
0.12634021667755047
341
[M+H]+
580.3401994134503 ppm
-0.19789600799998652 Da