Product NameTRANS-(2-DOCOSENYL)SUCCINICACID
Molecular FormulaC26H48O4
Molecular Weight424.65692
InChIInChI=1S/C26H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(26(29)30)23-25(27)28/h20-21,24H,2-19,22-23H2,1H3,(H,27,28)(H,29,30)/b21-20+
InChIKey PCWQYXHXPWMHGK-QZQOTICOSA-N
SmilesC(O)(=O)C(C/C=C/CCCCCCCCCCCCCCCCCCC)CC(O)=O
Assign. Shift(ppm)
A 11. B *1 5.515 C *1 5.314 D 2.889 E *2 2.679 F *2 2.522 G *3 2.444 J *3 2.230 K 1.99 L 1.33 to 1.28 M 1.25 N 0.879 ASSIGNED BY COSY. J(D,E) = 10.4 HZ. J(D,F) = 3.7 HZ. J(E,F) = -17.4 HZ.
ppm Int. Assign.
180.74 41 1 178.51 47 2 134.93 56 3 125.06 63 4 41.23 53 5 34.59 38 6 7 32.51 66 8 31.94 124 9 29.86 64 10 * 29.72 1000 11 * 29.58 93 12 * 29.52 96 13 * 29.46 55 14 * 29.37 188 15 * 16 * 29.20 77 17 22.70 117 18 14.10 115 19
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