1182-07-6

膽固醇庚酸鹽(1182-07-6)質(zhì)譜(MS)

分子式:C34H58O2

分子量: 498.82

InChI:InChI=1/C34H58O2/c1-7-8-9-10-14-32(35)36-27-19-21-33(5)26(23-27)15-16-28-30-18-17-29(25(4)13-11-12-24(2)3)34(30,6)22-20-31(28)33/h15,24-25,27-31H,7-14,16-23H2,1-6H3/t25-,27+,28+,29-,30+,31+,33+,34-/s3

InChIKey: KXWDMNPRHKRGKB-IOFXJBFFNA-N

Smiles:[C@@]12([H])CC=C3C[C@@H](OC(=O)CCCCCC)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])[C@H](C)CCCC(C)C |&1:0,6,18,20,24,26,29,31,r|

IR1

IR2

Mass

MS2003-01593WA      
5-cholesten-3beta-yl heptanoate
C34H58O2            (Mass of molecular ion:    498)

   Source Temperature: 250 °C
   Sample Temperature:  45 °C
   Direct, 70 eV

      18.0       1.1
      28.0       1.5
      29.0       1.1
      41.0       3.3
      43.0      11.8
      55.0       5.2
      57.0       6.2
      67.0       3.8
      69.0       4.8
      71.0       3.4
      79.0       3.4
      81.0      10.7
      82.0       1.1
      83.0       3.3
      85.0       2.1
      91.0       4.3
      92.0       1.3
      93.0       6.3
      94.0       1.8
      95.0       8.4
      97.0       2.0
     105.0       7.3
     106.0       2.8
     107.0       8.1
     108.0       3.0
     109.0       5.2
     111.0       1.5
     113.0       2.1
     117.0       2.3
     118.0       1.6
     119.0       5.5
     120.0       6.2
     121.0       6.7
     122.0       1.7
     123.0       2.5
     129.0       1.3
     131.0       4.8
     132.0       1.5
     133.0       6.6
     134.0       2.0
     135.0       5.1
     136.0       1.1
     137.0       1.2
     143.0       4.1
     144.0       1.8
     145.0      12.3
     146.0       4.7
     147.0      17.0
     148.0       4.0
     149.0       3.6
     157.0       2.5
     158.0       2.5
     159.0       6.4
     160.0       4.9
     161.0       5.5
     162.0       1.6
     163.0       2.6
     171.0       1.5
     173.0       2.8
     174.0       1.2
     175.0       1.8
     185.0       1.7
     187.0       1.2
     193.0       1.1
     199.0       2.0
     200.0       1.2
     201.0       1.8
     205.0       2.3
     206.0       1.9
     213.0       6.7
     214.0       2.1
     215.0       1.5
     227.0       1.0
     228.0       2.0
     229.0       1.5
     245.0       1.6
     246.0       1.7
     247.0      12.6
     248.0       3.0
     255.0       9.6
     256.0       2.2
     259.0       1.5
     260.0      11.9
     261.0       3.8
     274.0       1.2
     283.0       1.2
     326.0       2.0
     353.0      15.2
     354.0       4.4
     366.0       1.2
     367.0       1.4
     368.0     100.0
     369.0      32.3
     370.0       5.2

KBr disc