CID 53478328

Diacylglycerol(20:4n3/22:0)

Structural Information

Molecular Formula
C45H80O5
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,25,27,43,46H,3-5,7,9-11,13,15-17,19,21-24,26,28-42H2,1-2H3/b8-6-,14-12-,20-18-,27-25-/t43-/m0/s1
InChIKey
WVOUKCXPAOBTMU-KWVLUJTGSA-N
Compound name
[(2S)-1-hydroxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] docosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

700.6006 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.60788 280.5
[M+Na]+ 723.58982 281.9
[M+NH4]+ 718.63442 280.8
[M+K]+ 739.56376 283.0
[M-H]- 699.59332 265.8
[M+Na-2H]- 721.57527 278.0
[M]+ 700.60005 277.1
[M]- 700.60115 277.1
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.