CID 9543830

Diacylglycerol(20:0/20:4)

Structural Information

Molecular Formula
C43H76O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C43H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-40-41(39-44)48-43(46)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,24,26,30,32,41,44H,3-11,13,15-17,19,21-23,25,27-29,31,33-40H2,1-2H3/b14-12-,20-18-,26-24-,32-30-/t41-/m0/s1
InChIKey
OUGXERRDRINUQU-AICYSBPGSA-N
Compound name
[(2S)-3-hydroxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] icosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

672.5693 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.57658 273.8
[M+Na]+ 695.55852 275.4
[M+NH4]+ 690.60312 274.2
[M+K]+ 711.53246 276.1
[M-H]- 671.56202 259.8
[M+Na-2H]- 693.54397 272.0
[M]+ 672.56875 270.5
[M]- 672.56985 270.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.