Methotrexate(59-05-2) IR1

Molecular FormulaC20H22N8O5

Molecular Weight454.45

InChIInChI=1/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-/s3

InChIKey FBOZXECLQNJBKD-VHLFKADZNA-N

SmilesNC1=NC(N)=NC2=NC=C(CN(C3C=CC(C(=O)N[C@H](C(=O)O)CCC(=O)O)=CC=3)C)N=C12 |&1:19,r|

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Methotrexate(59-05-2) IR1
Mass

MS2006-03286WA      
L-(+)-ametopterin
C20H22N8O5 (H2O)    (Mass of molecular ion:    454)

   Source Temperature: 250 °C
   Sample Temperature: 295 °C
   Direct, 70 eV
   comment:  pattern varys. middle stage pattern is recorded.

      17.0       1.7
      18.0       6.0
      26.0       3.1
      27.0       6.3
      28.0      21.9
      29.0       3.7
      30.0       9.9
      31.0       1.1
      32.0       1.1
      37.0       1.1
      38.0       2.5
      39.0       7.6
      40.0       1.9
      41.0      11.5
      42.0       3.2
      43.0       5.9
      44.0      22.6
      45.0       4.0
      50.0       4.2
      51.0       5.4
      52.0       3.4
      52.5       1.0
      53.0       2.7
      54.0       3.4
      55.0       3.6
      56.0       9.1
      57.0       1.1
      61.5       1.5
      62.0       1.7
      63.0       3.8
      64.0       3.0
      65.0       8.1
      66.0       3.8
      66.5       1.4
      67.0       1.7
      68.0       2.5
      69.0       1.3
      73.0       1.6
      74.0       2.5
      75.0       2.3
      76.0       3.0
      77.0      12.7
      78.0       5.6
      79.0       7.8
      80.0       2.3
      81.0       1.6
      82.0       1.3
      83.0       1.9
      84.0      53.9
      85.0       3.5
      90.0       1.5
      91.0       3.5
      92.0       1.6
      93.0       1.0
      94.0       1.3
      95.0       1.0
     104.0       4.3
     105.0       3.7
     106.0      21.0
     107.0      12.3
     108.0       3.4
     109.0       1.5
     110.0       1.0
     118.0       1.0
     120.0       2.1
     121.0       1.8
     122.0       1.6
     124.0       2.5
     129.0       2.4
     132.0       2.7
     133.0       3.8
     134.0      43.3
     135.0       8.4
     136.0       1.0
     137.0       1.1
     148.0       9.8
     149.0       7.5
     150.0      67.7
     151.0     100.0
     152.0       9.0
     153.0       1.2
     159.0       1.4
     160.0       1.0
     164.0       1.6
     175.0      17.5
     176.0      49.6
     177.0       5.5
     222.0       1.4
     261.0       2.3
     262.0       1.2
     281.0       2.4
     325.0       1.7

in DMSO-d6