CID 131762511

1-erucoyl-2-a-linolenoyl-3-docosapentaenoyl-glycerol

Structural Information

Molecular Formula
C65H108O6
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C65H108O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,32,34,36,39,42,62H,4-6,8,11,13-15,17,20,22-24,30-31,33,35,37-38,40-41,43-61H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,34-32-,36-27-,42-39-/t62-/m1/s1
InChIKey
LRAFVBCSHLJWLE-VRHHMHGCSA-N
Compound name
[(2S)-3-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]oxy-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxypropyl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

984.8146 Da
Monoisotopic Mass

22.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.82188 338.8
[M+Na]+ 1007.8038 340.5
[M+NH4]+ 1002.8484 340.7
[M+K]+ 1023.7778 345.0
[M-H]- 983.80732 323.7
[M+Na-2H]- 1005.7893 332.8
[M]+ 984.81405 336.4
[M]- 984.81515 336.4
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.