CID 131766324

1-docosapentaenoyl-2-arachidonyl-3-stearyl-glycerol

Structural Information

Molecular Formula
C63H114O5
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H114O5/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/h7,10,16,19,25,28,32,34,38,41,61H,4-6,8-9,11-15,17-18,20-24,26-27,29-31,33,35-37,39-40,42-60H2,1-3H3/b10-7-,19-16-,28-25-,34-32-,41-38-/t61-/m1/s1
InChIKey
UVGDFMKGDHVPHK-FJBTZJRYSA-N
Compound name
[(2R)-2-icosanoyloxy-3-octadecoxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

950.86664 Da
Monoisotopic Mass

25.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 951.87392 331.5
[M+Na]+ 973.85586 335.7
[M-H]- 949.85936 311.9
[M+NH4]+ 968.90046 337.1
[M+K]+ 989.82980 345.9
[M+H-H2O]+ 933.86390 330.5
[M+HCOO]- 995.86484 329.4
[M+CH3COO]- 1009.8805 327.9
[M+Na-2H]- 971.84131 308.1
[M]+ 950.86609 332.7
[M]- 950.86719 332.7
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.