CID 56940640

1-heneicosanoyl-2-11z-docosenoyl-3-(10z,13z,16z-docosatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C68H124O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C68H124O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16,19,25,28,32,34-35,37,65H,4-15,17-18,20-24,26-27,29-31,33,36,38-64H2,1-3H3/b19-16-,28-25-,35-32-,37-34-/t65-/m1/s1
InChIKey
VHBMIDPFZTVLJY-QFKHYHGMSA-N
Compound name
[(2R)-1-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-henicosanoyloxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1036.9398 Da
Monoisotopic Mass

27.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1037.9471 347.5
[M+Na]+ 1059.9290 350.9
[M-H]- 1035.9325 328.3
[M+NH4]+ 1054.9736 355.5
[M+K]+ 1075.9030 363.5
[M+H-H2O]+ 1019.9371 346.9
[M+HCOO]- 1081.9380 341.3
[M+CH3COO]- 1095.9537 341.0
[M+Na-2H]- 1057.9145 322.8
[M]+ 1036.9393 350.4
[M]- 1036.9403 350.4
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.