CID 56940581

1-eicosanoyl-2-docosanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C67H128O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C67H128O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h31,33,64H,4-30,32,34-63H2,1-3H3/b33-31-/t64-/m1/s1
InChIKey
YVWLAOLUOAIXTN-ACMNOSPWSA-N
Compound name
[(2R)-1-[(Z)-docos-11-enoyl]oxy-3-icosanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1028.9711 Da
Monoisotopic Mass

29.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1029.9784 351.3
[M+Na]+ 1051.9603 353.0
[M-H]- 1027.9638 330.0
[M+NH4]+ 1047.0049 358.5
[M+K]+ 1067.9343 366.6
[M+H-H2O]+ 1011.9684 350.7
[M+HCOO]- 1073.9693 342.9
[M+CH3COO]- 1087.9850 341.2
[M+Na-2H]- 1049.9458 325.4
[M]+ 1028.9706 354.7
[M]- 1028.9716 354.7
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.