CID 56937333

1-dodecanoyl-2-(6z,9z,12z,15z-octadecatetraenoyl)-3-(5z,8z,11z,14z,17z-eicosapentaenoyl)-sn-glycerol

Structural Information

Molecular Formula
C53H84O6
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/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/C53H84O6/c1-4-7-10-13-16-19-21-23-25-26-28-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-30-27-24-22-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,23-25,27-29,32,34-35,37,50H,4-6,9,12-15,18,21-22,26,30-31,33,36,38-49H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,25-23-,27-24-,29-28-,35-32-,37-34-/t50-/m1/s1
InChIKey
JCOWERMIDAWOPQ-PYLXUHOFSA-N
Compound name
[(2R)-3-dodecanoyloxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.6268 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.63408 296.6
[M+Na]+ 839.61602 305.3
[M-H]- 815.61952 286.9
[M+NH4]+ 834.66062 306.2
[M+K]+ 855.58996 309.5
[M+H-H2O]+ 799.62406 297.4
[M+HCOO]- 861.62500 299.8
[M+CH3COO]- 875.64065 299.5
[M+Na-2H]- 837.60147 279.3
[M]+ 816.62625 296.4
[M]- 816.62735 296.4
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.