CID 131754892

1-pentadecanoyl-2-docosahexaenoyl-3-stearoyl-glycerol

Structural Information

Molecular Formula
C58H100O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C58H100O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-32-34-37-40-43-46-49-52-58(61)64-55(53-62-56(59)50-47-44-41-38-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-31-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,29-30,34,37,43,46,55H,4-6,8-9,11-15,17-18,20-24,26,28,31-33,35-36,38-42,44-45,47-54H2,1-3H3/b10-7-,19-16-,27-25-,30-29-,37-34-,46-43-/t55-/m0/s1
InChIKey
KYSKDXQQCFAYJB-MYEHQPJESA-N
Compound name
[(2S)-1-octadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

892.752 Da
Monoisotopic Mass

21.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.75928 322.1
[M+Na]+ 915.74122 323.1
[M+NH4]+ 910.78582 324.2
[M+K]+ 931.71516 326.8
[M-H]- 891.74472 306.9
[M+Na-2H]- 913.72667 317.0
[M]+ 892.75145 319.3
[M]- 892.75255 319.3
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.