CID 53478444

Diacylglycerol(22:4/20:1)

Structural Information

Molecular Formula
C45H78O5
SMILES
CCCCCCCC/C=C\CCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C45H78O5/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/h11,13,17-20,22,24,27,29,43,46H,3-10,12,14-16,21,23,25-26,28,30-42H2,1-2H3/b13-11-,19-17-,20-18-,24-22-,29-27-/t43-/m0/s1
InChIKey
NLMKZTCCTRLERF-DWWIKOPFSA-N
Compound name
[(2S)-3-hydroxy-2-[(Z)-icos-11-enoyl]oxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

698.5849 Da
Monoisotopic Mass

15.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.59218 275.6
[M+Na]+ 721.57412 281.6
[M-H]- 697.57762 262.1
[M+NH4]+ 716.61872 279.0
[M+K]+ 737.54806 284.5
[M+H-H2O]+ 681.58216 275.0
[M+HCOO]- 743.58310 278.2
[M+CH3COO]- 757.59875 279.7
[M+Na-2H]- 719.55957 258.0
[M]+ 698.58435 274.1
[M]- 698.58545 274.1
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.