Oleanolic acid(508-02-1) IR2

Molecular FormulaC30H48O3

Molecular Weight456.7

InChIInChI=1/C30H48O3/c1-25(2)14-16-30(24(32)33)17-15-28(6)19(20(30)18-25)8-9-22-27(5)12-11-23(31)26(3,4)21(27)10-13-29(22,28)7/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21-,22+,23-,27-,28+,29+,30-/s3

InChIKey MIJYXULNPSFWEK-FRJBHDQENA-N

Smiles[C@@]12(C)CC[C@@]3([H])C(C)(C)[C@@H](O)CC[C@]3(C)[C@@]1([H])CC=C1[C@]3([H])CC(CC[C@]3(C(=O)O)CC[C@@]21C)(C)C |&1:0,4,9,13,15,20,26,32,r|

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IR1

IR2

Mass

MS2006-03303WA      
oleanolic acid
C30H48O3 (H2O)      (Mass of molecular ion:    456)

   Source Temperature: 250 °C
   Sample Temperature: 105 °C
   Direct, 70 eV

      41.0       5.2
      43.0       5.7
      53.0       1.1
      55.0       7.0
      57.0       2.8
      67.0       3.9
      69.0       9.5
      71.0       2.3
      77.0       1.5
      79.0       4.0
      80.0       1.8
      81.0       7.8
      82.0       1.0
      83.0       2.5
      91.0       5.0
      92.0       1.0
      93.0       6.7
      94.0       1.6
      95.0       8.1
      96.0       1.1
      97.0       1.2
     105.0       8.6
     106.0       1.8
     107.0       7.5
     108.0       1.9
     109.0       4.7
     117.0       2.4
     118.0       1.0
     119.0      10.1
     120.0       2.9
     121.0       6.3
     122.0       2.2
     123.0       2.8
     129.0       1.5
     131.0       4.7
     132.0       1.9
     133.0      11.8
     134.0       2.6
     135.0       5.5
     136.0       1.5
     137.0       1.3
     139.0       1.5
     143.0       2.0
     145.0       4.1
     146.0       1.8
     147.0       5.8
     148.0       1.8
     149.0       2.5
     153.0       1.1
     157.0       1.9
     159.0       3.0
     161.0       3.5
     162.0       1.1
     163.0       2.7
     165.0       1.0
     166.0       1.1
     171.0       1.5
     173.0       3.9
     174.0       1.1
     175.0       8.2
     176.0       1.9
     177.0       2.6
     179.0       1.2
     185.0       1.2
     187.0       5.1
     188.0       1.8
     189.0      11.7
     190.0       9.6
     191.0       4.8
     199.0       1.0
     201.0       3.5
     202.0       6.5
     203.0      71.3
     204.0      12.7
     205.0       2.2
     206.0       1.2
     207.0      16.7
     208.0       4.8
     213.0       1.1
     215.0       2.3
     219.0       3.9
     220.0       2.3
     221.0       1.6
     227.0       1.0
     233.0       8.7
     234.0       3.2
     235.0       2.4
     236.0       2.2
     241.0       1.4
     248.0     100.0
     249.0      18.4
     250.0       2.2
     255.0       1.1
     256.0       1.0
     257.0       1.5
     300.0       1.7
     301.0       1.1
     302.0       1.2
     410.0       1.4
     423.0       1.1
     438.0       1.2
     454.0       1.1
     456.0       2.2

KBr disc