Spectrum KO003940 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
340.189926008
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
N=C(N)C1=CC=C(OCCCCCOC2=CC=C(C=C2)C(=N)N)C=C1

Mass Spectral Metadata

NameValue
KO003940
2016.01.19 (Created 2007.07.07, modified 2011.05.10)
Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
KEIO_ID P209
340.18993
API3000, Applied Biosystems
LC-ESI-QQ
MS2
40 V
positive
1.5363762393441303
0.5989889176075748
341
[M+H]+
580.3401994134503 ppm
-0.19789600799998652 Da