CID 56940644

1-heneicosanoyl-2-(13z,16z-docosadienoyl)-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C68H122O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C68H122O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,34,37,65H,4-15,18,21-24,27,30-33,35-36,38-64H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,37-34-/t65-/m1/s1
InChIKey
DXFYEZRDIPIQRX-LZTJICKESA-N
Compound name
[(2R)-1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-henicosanoyloxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1034.9242 Da
Monoisotopic Mass

27.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1035.9315 345.5
[M+Na]+ 1057.9134 349.5
[M-H]- 1033.9169 327.1
[M+NH4]+ 1052.9580 353.8
[M+K]+ 1073.8874 361.6
[M+H-H2O]+ 1017.9215 345.0
[M+HCOO]- 1079.9224 340.1
[M+CH3COO]- 1093.9381 340.2
[M+Na-2H]- 1055.8989 321.3
[M]+ 1034.9237 348.2
[M]- 1034.9247 348.2
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.