CID 131759917

1-vaccenoyl-2-pentadecanoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C54H94O6
SMILES
CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C54H94O6/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-52(55)58-49-51(60-54(57)48-45-42-39-36-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-33-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,32,34,51H,4-6,8-9,11-15,17-18,21-22,24,26,28-31,33,35-50H2,1-3H3/b10-7-,19-16-,23-20-,27-25-,34-32-/t51-/m1/s1
InChIKey
HHFAROYQKGTJAL-IXDQOQQGSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-pentadecanoyloxypropyl] (Z)-octadec-11-enoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

838.705 Da
Monoisotopic Mass

19.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.71228 311.2
[M+Na]+ 861.69422 312.1
[M+NH4]+ 856.73882 313.3
[M+K]+ 877.66816 315.2
[M-H]- 837.69772 296.5
[M+Na-2H]- 859.67967 306.9
[M]+ 838.70445 308.4
[M]- 838.70555 308.4
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.