CID 53478565

Diacylglycerol(24:0/22:5n6)

Structural Information

Molecular Formula
C49H86O5
SMILES
CCCCCCCCCCCCCCCCCCCCCCCC(=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/C49H86O5/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-27-29-31-33-35-37-39-41-43-48(51)53-46-47(45-50)54-49(52)44-42-40-38-36-34-32-30-28-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,28,32,34,38,40,47,50H,3-11,13,15-17,19,21-24,26-27,29-31,33,35-37,39,41-46H2,1-2H3/b14-12-,20-18-,28-25-,34-32-,40-38-/t47-/m0/s1
InChIKey
MFHIPRHCKFUQFY-LKSODZMWSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoyl]oxy-3-hydroxypropyl] tetracosanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

754.6475 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.65478 288.2
[M+Na]+ 777.63672 293.5
[M-H]- 753.64022 273.2
[M+NH4]+ 772.68132 291.5
[M+K]+ 793.61066 298.1
[M+H-H2O]+ 737.64476 287.2
[M+HCOO]- 799.64570 289.3
[M+CH3COO]- 813.66135 290.3
[M+Na-2H]- 775.62217 269.0
[M]+ 754.64695 286.8
[M]- 754.64805 286.8
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.