CID 131760371

1-vaccenoyl-2-a-linolenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C61H98O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C61H98O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-21,23,25,27-28,30-31,33,36,39,45,48,58H,4-6,8,11,13-15,17,22,24,26,29,32,34-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,23-20-,28-25-,31-30-,33-27-,39-36-,48-45-/t58-/m0/s1
InChIKey
HYUCLBATUCFTCG-GQEUYFTMSA-N
Compound name
[(2S)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

926.7363 Da
Monoisotopic Mass

19.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.74358 324.4
[M+Na]+ 949.72552 326.9
[M+NH4]+ 944.77012 326.5
[M+K]+ 965.69946 330.6
[M-H]- 925.72902 311.4
[M+Na-2H]- 947.71097 320.0
[M]+ 926.73575 322.6
[M]- 926.73685 322.6
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.