CID 131754524

1-pentadecanoyl-2-linoleoyl-3-vaccenoyl-glycerol

Structural Information

Molecular Formula
C54H98O6
SMILES
CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
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/h17,19-20,22,26,28,51H,4-16,18,21,23-25,27,29-50H2,1-3H3/b20-17-,22-19-,28-26-/t51-/m0/s1
InChIKey
FOTJQCORLIFPLC-GWRXFGGSSA-N
Compound name
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

842.7363 Da
Monoisotopic Mass

21.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.74358 315.0
[M+Na]+ 865.72552 315.1
[M+NH4]+ 860.77012 317.2
[M+K]+ 881.69946 318.4
[M-H]- 841.72902 298.8
[M+Na-2H]- 863.71097 309.9
[M]+ 842.73575 311.7
[M]- 842.73685 311.7
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.