CID 56936997

1-dodecanoyl-2-tridecanoyl-3-(4z,7z,10z,13z,16z,19z-docosahexaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C50H84O6
SMILES
CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C50H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-26-27-28-29-32-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-18-15-12-9-6-3)56-50(53)44-41-38-35-31-20-17-14-11-8-5-2/h7,10,16,19,22-23,25-26,28-29,34,37,47H,4-6,8-9,11-15,17-18,20-21,24,27,30-33,35-36,38-46H2,1-3H3/b10-7-,19-16-,23-22-,26-25-,29-28-,37-34-/t47-/m1/s1
InChIKey
VJHYIOJJMNNTRS-GQKFHDFCSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropyl] (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

780.6268 Da
Monoisotopic Mass

17.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.63408 292.1
[M+Na]+ 803.61602 299.5
[M-H]- 779.61952 281.1
[M+NH4]+ 798.66062 300.8
[M+K]+ 819.58996 303.9
[M+H-H2O]+ 763.62406 293.1
[M+HCOO]- 825.62500 293.9
[M+CH3COO]- 839.64065 295.0
[M+Na-2H]- 801.60147 274.5
[M]+ 780.62625 292.3
[M]- 780.62735 292.3
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.