CID 56940592

1-(11z-eicosenoyl)-2-heneicosanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C66H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C66H124O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-38-41-44-47-50-53-56-59-65(68)71-62-63(61-70-64(67)58-55-52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)72-66(69)60-57-54-51-48-45-42-39-35-32-29-26-23-20-17-14-11-8-5-2/h27,30-31,33,63H,4-26,28-29,32,34-62H2,1-3H3/b30-27-,33-31-/t63-/m1/s1
InChIKey
NZYRGROSNJBWLE-JPTABHBISA-N
Compound name
[(2R)-2-henicosanoyloxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1012.9398 Da
Monoisotopic Mass

28.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1013.9471 346.3
[M+Na]+ 1035.9290 348.8
[M-H]- 1011.9325 326.2
[M+NH4]+ 1030.9736 353.8
[M+K]+ 1051.9030 361.6
[M+H-H2O]+ 995.93706 345.8
[M+HCOO]- 1057.9380 339.1
[M+CH3COO]- 1071.9537 338.2
[M+Na-2H]- 1033.9145 321.2
[M]+ 1012.9393 349.3
[M]- 1012.9403 349.3
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.