Spectrum CCMSLIB00000078048 for Abitrexate (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
59-05-2
C20H22N8O5
454.17131580399996
O=C(O)CCC(NC(=O)C1=CC=C(C=C1)N(C)CC=2N=C3C(=NC2)N=C(N=C3N)N)C(=O)O
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)/t13-/m0/s1
FBOZXECLQNJBKD-ZDUSSCGKSA-N

Mass Spectral Metadata

NameValue
LC-ESI
Commercial
qTof
454.171
1
Plate1_41_60_GG3_01_16490.mzXML
MS2
GNPS-SELLECKCHEM-FDA-PART2
negarg, Garg_Neha, Dorrestein
positive
4.05352804160475
0.5943575242137169
455.179
[M+H]+
0.627893641812245 ppm
-2.858039999864559E-4 Da