CID 56936472

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

Structural Information

Molecular Formula
C51H82O6
SMILES
CCCCCCCCCCCC(=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/C51H82O6/c1-4-7-10-13-16-19-21-23-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-28-26-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-26,29-30,32-33,48H,4-6,9,12-15,18,21-22,27-28,31,34-47H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,26-24-,32-29-,33-30-/t48-/m1/s1
InChIKey
QRNBTMQBVNWJRF-GWNFAHRMSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.61115 Da
Monoisotopic Mass

16.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.61843 292.0
[M+Na]+ 813.60037 300.5
[M-H]- 789.60387 282.2
[M+NH4]+ 808.64497 301.4
[M+K]+ 829.57431 304.3
[M+H-H2O]+ 773.60841 293.0
[M+HCOO]- 835.60935 295.1
[M+CH3COO]- 849.62500 295.4
[M+Na-2H]- 811.58582 275.0
[M]+ 790.61060 291.9
[M]- 790.61170 291.9
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.