CID 53478420

Diacylglycerol(22:2/20:2)

Structural Information

Molecular Formula
C45H80O5
SMILES
CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H80O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(47)49-42-43(41-46)50-45(48)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43,46H,3-10,15-16,21-42H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t43-/m0/s1
InChIKey
LLLBPUHEROWIPK-ILFLBGHUSA-N
Compound name
[(2S)-3-hydroxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] (13Z,16Z)-docosa-13,16-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

700.6006 Da
Monoisotopic Mass

16.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.60788 277.6
[M+Na]+ 723.58982 283.0
[M-H]- 699.59332 263.3
[M+NH4]+ 718.63442 280.6
[M+K]+ 739.56376 286.4
[M+H-H2O]+ 683.59786 277.0
[M+HCOO]- 745.59880 279.4
[M+CH3COO]- 759.61445 280.8
[M+Na-2H]- 721.57527 259.5
[M]+ 700.60005 276.3
[M]- 700.60115 276.3
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.