CID 131753999

Tg(14:0/20:5(5z,8z,11z,14z,17z)/22:4(7z,10z,13z,16z))

Structural Information

Molecular Formula
C59H96O6
SMILES
CCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H96O6/c1-4-7-10-13-16-19-22-24-26-28-29-31-32-34-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-36-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-33-30-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,29,31,33-35,37,41,44,56H,4-7,9-10,12-15,18,21-23,28,30,32,36,38-40,42-43,45-55H2,1-3H3/b11-8-,19-16-,20-17-,26-24-,27-25-,31-29-,35-33-,37-34-,44-41-/t56-/m0/s1
InChIKey
RLKDRDNYMSMXGL-JICBQYMXSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

900.7207 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.72798 314.0
[M+Na]+ 923.70992 321.8
[M-H]- 899.71342 302.1
[M+NH4]+ 918.75452 323.6
[M+K]+ 939.68386 328.4
[M+H-H2O]+ 883.71796 314.3
[M+HCOO]- 945.71890 315.0
[M+CH3COO]- 959.73455 314.9
[M+Na-2H]- 921.69537 294.6
[M]+ 900.72015 314.5
[M]- 900.72125 314.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.