CID 53478019

Diacylglycerol(15:0/22:5n6)

Structural Information

Molecular Formula
C40H68O5
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h11,13,17-18,20-21,23,25,29,31,38,41H,3-10,12,14-16,19,22,24,26-28,30,32-37H2,1-2H3/b13-11-,18-17-,21-20-,25-23-,31-29-/t38-/m0/s1
InChIKey
RMBSKBPPHQMHRE-SAZUINNPSA-N
Compound name
[(2S)-1-hydroxy-3-pentadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

628.50665 Da
Monoisotopic Mass

13.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.51393 261.4
[M+Na]+ 651.49587 263.8
[M+NH4]+ 646.54047 261.8
[M+K]+ 667.46981 263.8
[M-H]- 627.49937 249.1
[M+Na-2H]- 649.48132 261.0
[M]+ 628.50610 258.6
[M]- 628.50720 258.6
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.