CID 56940575

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

Structural Information

Molecular Formula
C65H122O6
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C65H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h27,30-32,62H,4-26,28-29,33-61H2,1-3H3/b30-27-,32-31-/t62-/m1/s1
InChIKey
FEMRHUJCKIDZNV-WHHIMZRYSA-N
Compound name
[(2R)-3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

998.92413 Da
Monoisotopic Mass

27.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.93141 343.6
[M+Na]+ 1021.9133 346.2
[M-H]- 997.91685 323.8
[M+NH4]+ 1016.9580 351.0
[M+K]+ 1037.8873 358.6
[M+H-H2O]+ 981.92139 343.1
[M+HCOO]- 1043.9223 336.7
[M+CH3COO]- 1057.9380 335.9
[M+Na-2H]- 1019.8988 318.8
[M]+ 998.92358 346.4
[M]- 998.92468 346.4
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.