Spectrum CO000272 for Methotrexate

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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/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
FBOZXECLQNJBKD-UHFFFAOYSA-N
C20H22N8O5
454.17131580399996
O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC2=NC=3C(N=C2)=NC(=N)NC3N)C(=O)O

Mass Spectral Metadata

NameValue
CO000272
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
454.17132
Micromass Q-TOF II
LC-ESI-QTOF
MS2
20 eV
ESI
positive
0.42112751806882043
0.3037792909498823
455.17926
[M+H]+
0.0566897533089969 ppm
-2.5803999960771762E-5 Da