CID 56939163

1-(9z-pentadecenoyl)-2-hexadecanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C56H94O6
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-32-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-31-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25-26,28-29,32,34,40,43,53H,4-6,8-9,11-15,17,20,22-24,27,30-31,33,35-39,41-42,44-52H2,1-3H3/b10-7-,19-16-,21-18-,26-25-,29-28-,34-32-,43-40-/t53-/m1/s1
InChIKey
VTWMWPGOBMAOMI-VTBYYKCVSA-N
Compound name
[(2R)-2-hexadecanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.705 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.71228 308.4
[M+Na]+ 885.69422 315.5
[M-H]- 861.69772 296.0
[M+NH4]+ 880.73882 317.4
[M+K]+ 901.66816 321.9
[M+H-H2O]+ 845.70226 309.0
[M+HCOO]- 907.70320 308.9
[M+CH3COO]- 921.71885 309.4
[M+Na-2H]- 883.67967 289.2
[M]+ 862.70445 309.0
[M]- 862.70555 309.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.