6997-41-7

3-Hydroxy-cholest-5-en-7-one Benzoate(6997-41-7) MS

Product Name3-Hydroxy-cholest-5-en-7-one Benzoate

Molecular FormulaC34H48O3

Molecular Weight504.74

InChIInChI=1/C34H48O3/c1-22(2)10-9-11-23(3)27-14-15-28-31-29(17-19-34(27,28)5)33(4)18-16-26(20-25(33)21-30(31)35)37-32(36)24-12-7-6-8-13-24/h6-8,12-13,21-23,26-29,31H,9-11,14-20H2,1-5H3/t23-,26?,27-,28+,29+,31+,33+,34-/s3

InChIKey CSZVQZAYIQQOMB-XXEBFQGGNA-N

SmilesC1(OC(=O)C2=CC=CC=C2)CC2[C@](C)(CC1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](CC1)(C)[C@@H]([C@H](C)CCCC(C)C)CC3)C(=O)C=2 |&1:12,16,18,20,22,26,27,r|

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IR1

IR2

3-Hydroxy-cholest-5-en-7-one Benzoate(6997-41-7) MS
Mass

MS-NW-6950          
7-oxo-5-cholesten-3beta-yl benzoate
C34H48O3            (Mass of molecular ion:    504)

   Source Temperature: 240 °C
   Sample Temperature: 210 °C
   Direct, 75 eV

      27.0       3.8
      29.0       6.7
      38.0       1.1
      39.0       4.1
      41.0      17.0
      42.0       1.9
      43.0      22.6
      50.0       4.5
      51.0       8.6
      52.0       1.6
      53.0       3.4
      55.0      15.1
      56.0       2.3
      57.0      11.1
      65.0       2.7
      66.0       1.2
      67.0       9.3
      68.0       1.3
      69.0       8.5
      70.0       1.1
      71.0       4.7
      74.0       1.8
      75.0       1.0
      76.0       1.6
      77.0      24.6
      78.0       4.5
      79.0      10.7
      80.0       1.7
      81.0      15.4
      82.0       1.7
      83.0       4.4
      85.0       1.0
      91.0      17.0
      92.0       2.6
      93.0      12.0
      94.0       3.0
      95.0       9.0
      96.0       1.1
      97.0       2.7
     103.0       1.4
     104.0       1.2
     105.0      38.6
     106.0       5.7
     107.0      10.4
     108.0       3.2
     109.0       7.2
     111.0       1.7
     115.0       2.7
     116.0       1.6
     117.0       3.8
     118.0       1.2
     119.0       7.1
     120.0       1.5
     121.0       5.7
     122.0      19.0
     123.0       2.9
     128.0       2.6
     129.0       3.8
     130.0       1.6
     131.0       4.5
     132.0       2.5
     133.0       6.3
     134.0      13.1
     135.0       8.0
     136.0       2.6
     137.0       1.3
     141.0       3.0
     142.0       1.7
     143.0       3.0
     144.0       1.9
     145.0       6.8
     146.0       3.2
     147.0       5.8
     148.0       3.0
     149.0       1.9
     155.0       1.9
     156.0       1.0
     157.0       4.2
     158.0       3.2
     159.0      18.1
     160.0       5.2
     161.0      29.0
     162.0       5.5
     163.0       2.4
     165.0       1.1
     167.0       1.0
     169.0       1.5
     171.0       2.7
     172.0       1.5
     173.0      11.4
     174.0     100.0
     175.0      19.1
     176.0       3.3
     179.0       1.0
     181.0       1.1
     183.0       2.0
     185.0       2.9
     186.0       1.0
     187.0      25.6
     188.0       5.0
     189.0       2.4
     193.0       3.0
     194.0       1.1
     195.0       1.4
     197.0       1.9
     198.0       1.0
     199.0       3.0
     200.0       1.1
     201.0       2.5
     206.0       2.1
     207.0       1.3
     209.0       1.2
     211.0       2.1
     212.0       1.2
     213.0       3.0
     214.0       2.3
     215.0       2.7
     219.0       1.5
     225.0       1.1
     227.0       5.2
     228.0       3.1
     229.0       5.2
     230.0       1.4
     241.0       2.8
     242.0       2.9
     243.0       1.5
     251.0       1.4
     253.0       1.2
     255.0       1.3
     267.0       1.0
     269.0      18.6
     270.0       4.5
     271.0       1.1
     297.0       1.8
     340.0       2.9
     348.0       1.1
     364.0       1.6
     366.0       2.6
     367.0       9.2
     368.0       3.1
     380.0       2.3
     381.0       1.9
     382.0      88.8
     383.0      27.1
     384.0       7.0
     385.0       1.3

KBr disc

nujol mull

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