CID 131757771

1-behenoyl-2-eicosapentaenoyl-3-eicsoatetraenoyl-glycerol

Structural Information

Molecular Formula
C65H108O6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H108O6/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/h8-9,11-12,17-18,20-21,26-27,29-30,36,38-39,41,47,50,62H,4-7,10,13-16,19,22-25,28,31-35,37,40,42-46,48-49,51-61H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,30-27-,39-36-,41-38-,50-47-/t62-/m1/s1
InChIKey
HKUPFOSYPQZPPH-IKEHMOHFSA-N
Compound name
[(2S)-2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropyl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

984.8146 Da
Monoisotopic Mass

22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.82188 330.5
[M+Na]+ 1007.8038 337.4
[M-H]- 983.80732 316.5
[M+NH4]+ 1002.8484 340.1
[M+K]+ 1023.7778 346.4
[M+H-H2O]+ 967.81186 330.4
[M+HCOO]- 1029.8128 329.5
[M+CH3COO]- 1043.8285 329.6
[M+Na-2H]- 1005.7893 309.2
[M]+ 984.81405 331.9
[M]- 984.81515 331.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.