CID 53478536

Diacylglycerol(22:6/22:4)

Structural Information

Molecular Formula
C47H72O5
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(49)51-44-45(43-48)52-47(50)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,23-26,29-32,35,37,45,48H,3-4,6,8-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,37-35-/t45-/m0/s1
InChIKey
KDEYXPLTTWJJNN-GRTHEXQTSA-N
Compound name
[(2S)-1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

716.53796 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.54524 273.2
[M+Na]+ 739.52718 281.9
[M-H]- 715.53068 263.2
[M+NH4]+ 734.57178 278.2
[M+K]+ 755.50112 283.3
[M+H-H2O]+ 699.53522 272.7
[M+HCOO]- 761.53616 279.4
[M+CH3COO]- 775.55181 279.3
[M+Na-2H]- 737.51263 257.3
[M]+ 716.53741 270.8
[M]- 716.53851 270.8
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.