CID 56937302

1-dodecanoyl-2-(6z,9z,12z-octadecatrienoyl)-3-docosanoyl-sn-glycerol

Structural Information

Molecular Formula
C55H100O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C55H100O6/c1-4-7-10-13-16-19-21-23-25-26-27-28-30-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-32-29-24-22-20-17-14-11-8-5-2/h17,20,24,29,34,37,52H,4-16,18-19,21-23,25-28,30-33,35-36,38-51H2,1-3H3/b20-17-,29-24-,37-34-/t52-/m1/s1
InChIKey
PECCGPPZHUNPLO-OIYVKBHPSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

856.752 Da
Monoisotopic Mass

21.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.75928 312.8
[M+Na]+ 879.74122 317.6
[M-H]- 855.74472 297.4
[M+NH4]+ 874.78582 320.5
[M+K]+ 895.71516 325.4
[M+H-H2O]+ 839.74926 313.2
[M+HCOO]- 901.75020 310.2
[M+CH3COO]- 915.76585 310.9
[M+Na-2H]- 877.72667 291.9
[M]+ 856.75145 314.1
[M]- 856.75255 314.1
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.