CID 131759225

1-myristoleoyl-2-docosahexaenoyl-3-a-linolenoyl-glycerol

Structural Information

Molecular Formula
C57H90O6
SMILES
CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C57H90O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-31-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-30-25-23-20-17-14-11-8-5-2/h7-8,10-11,15-20,24-26,28-30,33,36,42,45,54H,4-6,9,12-14,21-23,27,31-32,34-35,37-41,43-44,46-53H2,1-3H3/b10-7-,11-8-,18-15-,19-16-,20-17-,26-24-,29-28-,30-25-,36-33-,45-42-/t54-/m0/s1
InChIKey
QBMPGPOCNVHUCT-FHJLJBIFSA-N
Compound name
[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (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

870.67377 Da
Monoisotopic Mass

17.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.68105 306.9
[M+Na]+ 893.66299 315.6
[M-H]- 869.66649 296.6
[M+NH4]+ 888.70759 316.8
[M+K]+ 909.63693 320.9
[M+H-H2O]+ 853.67103 307.4
[M+HCOO]- 915.67197 309.5
[M+CH3COO]- 929.68762 308.8
[M+Na-2H]- 891.64844 288.7
[M]+ 870.67322 306.9
[M]- 870.67432 306.9
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.