CID 53478114

Dg(18:3(6z,9z,12z)/15:0/0:0)

Structural Information

Molecular Formula
C36H64O5
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,21-22,34,37H,3-10,12,14-16,19-20,23-33H2,1-2H3/b13-11-,18-17-,22-21-/t34-/m0/s1
InChIKey
XPGUEPBYNVJPCL-QFJHKLMISA-N
Compound name
[(2S)-3-hydroxy-2-pentadecanoyloxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

576.4754 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.48268 252.4
[M+Na]+ 599.46462 254.2
[M+NH4]+ 594.50922 253.0
[M+K]+ 615.43856 253.7
[M-H]- 575.46812 239.9
[M+Na-2H]- 597.45007 252.4
[M]+ 576.47485 249.3
[M]- 576.47595 249.3
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.