CID 56939884

1-(9z,12z-heptadecadienoyl)-2-(6z,9z,12z,15z-octadecatetraenoyl)-3-(5z,8z,11z,14z-eicosatetraenoyl)-sn-glycerol

Structural Information

Molecular Formula
C58H92O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C58H92O6/c1-4-7-10-13-16-19-22-25-28-29-31-33-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-34-30-26-23-20-17-14-11-8-5-2/h8,11,15-20,24-28,30-31,33,37,39-40,42,55H,4-7,9-10,12-14,21-23,29,32,34-36,38,41,43-54H2,1-3H3/b11-8-,18-15-,19-16-,20-17-,27-24-,28-25-,30-26-,33-31-,40-37-,42-39-/t55-/m1/s1
InChIKey
VXCKNJLYMAJEAK-NJFPTIRVSA-N
Compound name
[(2R)-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.6894 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.69668 309.7
[M+Na]+ 907.67862 318.3
[M-H]- 883.68212 299.1
[M+NH4]+ 902.72322 319.6
[M+K]+ 923.65256 324.0
[M+H-H2O]+ 867.68666 310.2
[M+HCOO]- 929.68760 312.0
[M+CH3COO]- 943.70325 311.3
[M+Na-2H]- 905.66407 291.2
[M]+ 884.68885 309.9
[M]- 884.68995 309.9
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.