Spectrum CO000455 for Terfenadine

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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/C32H41NO2/c1-31(2,3)26-18-16-25(17-19-26)30(34)15-10-22-33-23-20-29(21-24-33)32(35,27-11-6-4-7-12-27)28-13-8-5-9-14-28/h4-9,11-14,16-19,29-30,34-35H,10,15,20-24H2,1-3H3
GUGOEEXESWIERI-UHFFFAOYSA-N
C32H41NO2
471.313729552
OC(C1=CC=C(C=C1)C(C)(C)C)CCCN2CCC(CC2)C(O)(C=3C=CC=CC3)C=4C=CC=CC4

Mass Spectral Metadata

NameValue
CO000455
2016.01.19 (Created 2008.07.15, modified 2012.11.20)
Dennis W. Hill, Tzipporah M. Kertesz, Robert Friedman, David F. Grant
CC BY-SA
Mass Spectral Metabonomics beyond Elemental Formula: Chemical Database Querying by Matching Experimental with Computational Fragmentation Spectra, http://pubs.acs.org/doi/abs/10.1021/ac800548g
471.31373
Micromass Q-TOF II
LC-ESI-QTOF
MS2
50 eV
ESI
positive
3.809235077151795
0.8364817863604942
472.32167
[M+H]+
0.06256752945694072 ppm
-2.9552000000876433E-5 Da