CID 53478285

Diacylglycerol(20:3n6/24:0)

Structural Information

Molecular Formula
C47H86O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H86O5/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-42-47(50)52-45(43-48)44-51-46(49)41-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,45,48H,3-11,13,15-17,19,21-26,28,30-44H2,1-2H3/b14-12-,20-18-,29-27-/t45-/m0/s1
InChIKey
ATXBLHGCQSRQNV-FDVSJJDCSA-N
Compound name
[(2S)-1-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropan-2-yl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

730.6475 Da
Monoisotopic Mass

18.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.65478 289.2
[M+Na]+ 753.63672 289.9
[M+NH4]+ 748.68132 289.4
[M+K]+ 769.61066 291.5
[M-H]- 729.64022 273.0
[M+Na-2H]- 751.62217 285.6
[M]+ 730.64695 285.3
[M]- 730.64805 285.3
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.