CID 56940631

1-(5z,8z,11z,14z,17z-eicosapentaenoyl)-2-docosanoyl-3-11z-docosenoyl-sn-glycerol

Structural Information

Molecular Formula
C67H118O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C67H118O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30-31,33,38,41,47,50,64H,4-8,10-11,13-17,19-20,22-26,28-29,32,34-37,39-40,42-46,48-49,51-63H2,1-3H3/b12-9-,21-18-,30-27-,33-31-,41-38-,50-47-/t64-/m1/s1
InChIKey
RXQXFDQUDJNVIC-CWXUTEPKSA-N
Compound name
[(2S)-1-[(Z)-docos-11-enoyl]oxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1018.8928 Da
Monoisotopic Mass

26.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1019.9001 340.9
[M+Na]+ 1041.8820 345.7
[M-H]- 1017.8855 323.7
[M+NH4]+ 1036.9266 349.6
[M+K]+ 1057.8560 357.0
[M+H-H2O]+ 1001.8901 340.6
[M+HCOO]- 1063.8910 336.8
[M+CH3COO]- 1077.9067 337.0
[M+Na-2H]- 1039.8675 317.6
[M]+ 1018.8923 343.3
[M]- 1018.8933 343.3
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.