CID 56940268

1-(6z,9z,12z-octadecatrienoyl)-2-heneicosanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C64H106O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/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/C64H106O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-31-29-26-23-20-17-14-11-8-5-2/h7,10,16,18-19,21,25,27-28,32,34-35,39,41-42,44,48,51,61H,4-6,8-9,11-15,17,20,22-24,26,29-31,33,36-38,40,43,45-47,49-50,52-60H2,1-3H3/b10-7-,19-16-,21-18-,28-25-,34-32-,35-27-,42-39-,44-41-,51-48-/t61-/m1/s1
InChIKey
VMKBFFCXDBVJML-QGJHSJAFSA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]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

970.79895 Da
Monoisotopic Mass

22.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.80623 327.8
[M+Na]+ 993.78817 334.9
[M-H]- 969.79167 314.2
[M+NH4]+ 988.83277 337.4
[M+K]+ 1009.7621 343.5
[M+H-H2O]+ 953.79621 327.8
[M+HCOO]- 1015.7972 327.2
[M+CH3COO]- 1029.8128 327.2
[M+Na-2H]- 991.77362 306.8
[M]+ 970.79840 329.0
[M]- 970.79950 329.0
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.