CID 131765376

1-adrenoyl-2-arachidonoyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C63H108O5
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C63H108O5/c1-4-7-10-13-16-19-22-25-28-31-32-34-35-38-41-44-47-50-53-56-62(64)67-60-61(59-66-58-55-52-49-46-43-40-37-30-27-24-21-18-15-12-9-6-3)68-63(65)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,32,34,36,38-39,41,45,48,61H,4-15,18,21-24,27,30-31,33,35,37,40,42-44,46-47,49-60H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,34-32-,39-36-,41-38-,48-45-/t61-/m1/s1
InChIKey
XSUFNQFSNOZPJJ-YHRACOEDSA-N
Compound name
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

944.8197 Da
Monoisotopic Mass

22.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 945.82698 325.9
[M+Na]+ 967.80892 331.8
[M-H]- 943.81242 308.7
[M+NH4]+ 962.85352 332.4
[M+K]+ 983.78286 340.6
[M+H-H2O]+ 927.81696 325.1
[M+HCOO]- 989.81790 326.3
[M+CH3COO]- 1003.8336 325.0
[M+Na-2H]- 965.79437 304.0
[M]+ 944.81915 326.5
[M]- 944.82025 326.5
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.