CID 56936534

1-tridecanoyl-2,3-di-(6z,9z,12z,15z-octadecatetraenoyl)-sn-glycerol

Structural Information

Molecular Formula
C52H84O6
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C52H84O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,24-27,30-31,33-34,49H,4-6,9,12-15,18,21-23,28-29,32,35-48H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,26-24-,27-25-,33-30-,34-31-/t49-/m1/s1
InChIKey
LAQHCDSVEQJLOJ-ZNQGNZPTSA-N
Compound name
[(2R)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-tridecanoyloxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.6268 Da
Monoisotopic Mass

16.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.63408 295.0
[M+Na]+ 827.61602 303.4
[M-H]- 803.61952 284.9
[M+NH4]+ 822.66062 304.4
[M+K]+ 843.58996 307.6
[M+H-H2O]+ 787.62406 295.9
[M+HCOO]- 849.62500 297.8
[M+CH3COO]- 863.64065 298.0
[M+Na-2H]- 825.60147 277.7
[M]+ 804.62625 295.0
[M]- 804.62735 295.0
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.