Spectrum KO009181 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
KO009181
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
340.18993
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS4
0.90/1.00/0.50
LC/MSD Trap Control and Data Analysis
positive
341/324/188
[M+H]+
0.9866504597164272
0.8980879514032942
188.0
[M+H]+
814882.425574468 ppm
-153.197896008 Da