CID 53481036

1-pentadecanoyl-2-octadecanoyl-3-(9z,12z,15z-octadecatrienoyl)-sn-glycerol

Structural Information

Molecular Formula
C54H98O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C54H98O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,51H,4-6,8-9,11-15,17-18,20-24,26,28-50H2,1-3H3/b10-7-,19-16-,27-25-/t51-/m1/s1
InChIKey
QELMLHKKGIZABI-ZCTUBHHNSA-N
Compound name
[(2R)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

842.7363 Da
Monoisotopic Mass

21.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.74358 309.8
[M+Na]+ 865.72552 314.8
[M-H]- 841.72902 294.8
[M+NH4]+ 860.77012 317.5
[M+K]+ 881.69946 322.2
[M+H-H2O]+ 825.73356 310.3
[M+HCOO]- 887.73450 307.6
[M+CH3COO]- 901.75015 308.4
[M+Na-2H]- 863.71097 289.3
[M]+ 842.73575 311.0
[M]- 842.73685 311.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.