CID 131750544

Tg(18:0/14:0/18:2(9z,12z))

Structural Information

Molecular Formula
C53H98O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-33-36-39-42-45-51(54)57-48-50(59-53(56)47-44-41-38-35-30-21-18-15-12-9-6-3)49-58-52(55)46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16,19,24,26,50H,4-15,17-18,20-23,25,27-49H2,1-3H3/b19-16-,26-24-/t50-/m1/s1
InChIKey
ODCBLKWKYWYBIY-GLRQSATNSA-N
Compound name
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-tetradecanoyloxypropyl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

830.7363 Da
Monoisotopic Mass

21.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.74358 313.8
[M+Na]+ 853.72552 313.4
[M+NH4]+ 848.77012 316.0
[M+K]+ 869.69946 316.7
[M-H]- 829.72902 297.1
[M+Na-2H]- 851.71097 308.5
[M]+ 830.73575 310.2
[M]- 830.73685 310.2
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.