CID 53478240

Diacylglycerol(20:3n9/15:0)

Structural Information

Molecular Formula
C38H68O5
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC
InChI
InChI=1S/C38H68O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-22-16-14-12-10-8-6-4-2/h17-18,20-21,24,26,36,39H,3-16,19,22-23,25,27-35H2,1-2H3/b18-17-,21-20-,26-24-/t36-/m0/s1
InChIKey
KXYFPUGPNWXJSL-SKSNARAGSA-N
Compound name
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

604.50665 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.51393 259.2
[M+Na]+ 627.49587 260.8
[M+NH4]+ 622.54047 259.8
[M+K]+ 643.46981 260.7
[M-H]- 603.49937 246.0
[M+Na-2H]- 625.48132 258.6
[M]+ 604.50610 256.0
[M]- 604.50720 256.0
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.