CID 56937874

1-tridecanoyl-2-(8z,11z,14z-eicosatrienoyl)-3-heneicosanoyl-sn-glycerol

Structural Information

Molecular Formula
C57H104O6
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-27-25-23-20-17-14-11-8-5-2/h17,20,25,27,32,34,54H,4-16,18-19,21-24,26,28-31,33,35-53H2,1-3H3/b20-17-,27-25-,34-32-/t54-/m1/s1
InChIKey
MEKRZPGBUSDGMQ-LXYUNERFSA-N
Compound name
[(2R)-2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-tridecanoyloxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.78326 Da
Monoisotopic Mass

22.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.79054 318.7
[M+Na]+ 907.77248 323.2
[M-H]- 883.77598 302.6
[M+NH4]+ 902.81708 326.4
[M+K]+ 923.74642 331.9
[M+H-H2O]+ 867.78052 318.9
[M+HCOO]- 929.78146 315.4
[M+CH3COO]- 943.79711 315.9
[M+Na-2H]- 905.75793 297.1
[M]+ 884.78271 320.2
[M]- 884.78381 320.2
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.