Spectrum MoNA033413 for AMIODARONE

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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
IYIKLHRQXLHMJQ-UHFFFAOYSA-N
C25H29I2NO3
645.023689788
O=C(C1=CC(I)=C(OCCN(CC)CC)C(I)=C1)C=2C=3C=CC=CC3OC2CCCC
InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3

Mass Spectral Metadata

NameValue
MS2
LC-ESI-QTOF
Agilent qTOF 6545
C25H29I2NO3
positive
40 eV
Sonnenburg Lab MS2 Library C18 positive method
Sonnenburg_Lab_qTOF_MS2_Spectra.msp
1.7444148209485275
0.6291646528589124
646.0309658
[M+H]+
1.0742333366434724 ppm
-6.93987999966339E-4 Da