CID 131766125

1-eicsoatetraenoyl-2-erucoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C63H114O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)60-67-62(64)56-53-50-47-44-41-38-35-33-29-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-26,28-29,35,38,61H,4-7,9-10,12-16,18-19,21-24,27,30-34,36-37,39-60H2,1-3H3/b11-8-,20-17-,28-25-,29-26-,38-35-/t61-/m1/s1
InChIKey
COHAHZFRWDOLFS-DIIGKJGESA-N
Compound name
[(2R)-1-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy-3-octadecoxypropan-2-yl] (Z)-docos-13-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

950.86664 Da
Monoisotopic Mass

24.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.87392 337.3
[M+Na]+ 973.85586 337.4
[M+NH4]+ 968.90046 337.9
[M+K]+ 989.82980 341.9
[M-H]- 949.85936 317.4
[M+Na-2H]- 971.84131 329.7
[M]+ 950.86609 333.1
[M]- 950.86719 333.1
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.