CID 131763522

1-g-linolenoyl-2-pentadecanoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C58H94O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C58H94O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-36-33-31-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-27,29-31,34,36-38,42,45,55H,4-6,8-9,11-15,18,21-24,28,32-33,35,39-41,43-44,46-54H2,1-3H3/b10-7-,19-16-,20-17-,27-25-,30-29-,31-26-,37-34-,38-36-,45-42-/t55-/m0/s1
InChIKey
DGCMBINMHMPPNI-ZKHVECRCSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-2-pentadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

886.705 Da
Monoisotopic Mass

19.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.71228 311.1
[M+Na]+ 909.69422 319.1
[M-H]- 885.69772 299.6
[M+NH4]+ 904.73882 320.7
[M+K]+ 925.66816 325.3
[M+H-H2O]+ 869.70226 311.6
[M+HCOO]- 931.70320 312.6
[M+CH3COO]- 945.71885 312.3
[M+Na-2H]- 907.67967 292.1
[M]+ 886.70445 311.5
[M]- 886.70555 311.5
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.