CID 56940642

1-heneicosanoyl-2-11z-docosenoyl-3-(7z,10z,13z,16z,19z-docosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C68H120O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C68H120O6/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/h7,10,16,19,25,28,32,34-35,37,43,46,65H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,33,36,38-42,44-45,47-64H2,1-3H3/b10-7-,19-16-,28-25-,35-32-,37-34-,46-43-/t65-/m1/s1
InChIKey
GBXXQHCANSWAQE-JNPPLOOASA-N
Compound name
[(2R)-1-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-henicosanoyloxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1032.9084 Da
Monoisotopic Mass

26.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.9157 343.6
[M+Na]+ 1055.8976 348.2
[M-H]- 1031.9011 326.1
[M+NH4]+ 1050.9422 352.2
[M+K]+ 1071.8716 359.9
[M+H-H2O]+ 1015.9057 343.2
[M+HCOO]- 1077.9066 339.1
[M+CH3COO]- 1091.9223 339.3
[M+Na-2H]- 1053.8831 319.9
[M]+ 1032.9079 346.1
[M]- 1032.9089 346.1
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.