CID 56939992

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

Structural Information

Molecular Formula
C65H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C65H124O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-48-45-42-39-36-27-24-21-18-15-12-9-6-3)71-65(68)59-56-53-50-47-44-41-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h30,32,62H,4-29,31,33-61H2,1-3H3/b32-30-/t62-/m1/s1
InChIKey
LVMLMFSAEKALSX-USTGQOLPSA-N
Compound name
[(2R)-1-[(Z)-docos-11-enoyl]oxy-3-octadecanoyloxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1000.9398 Da
Monoisotopic Mass

28.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.9471 345.8
[M+Na]+ 1023.9290 347.9
[M-H]- 999.93252 325.2
[M+NH4]+ 1018.9736 353.0
[M+K]+ 1039.9030 360.7
[M+H-H2O]+ 983.93706 345.3
[M+HCOO]- 1045.9380 338.1
[M+CH3COO]- 1059.9537 336.7
[M+Na-2H]- 1021.9145 320.5
[M]+ 1000.9393 348.9
[M]- 1000.9403 348.9
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.