CID 131755955

1-stearoyl-2-vaccenoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C61H104O6
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C61H104O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h7,10,16,19,21,24-25,28,30-31,36,39,45,48,58H,4-6,8-9,11-15,17-18,20,22-23,26-27,29,32-35,37-38,40-44,46-47,49-57H2,1-3H3/b10-7-,19-16-,24-21-,28-25-,31-30-,39-36-,48-45-/t58-/m0/s1
InChIKey
YDPMCTJRBOYHEK-ZNAQEUGISA-N
Compound name
[(2S)-3-octadecanoyloxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (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

932.78326 Da
Monoisotopic Mass

22.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.79054 329.8
[M+Na]+ 955.77248 331.0
[M+NH4]+ 950.81708 331.8
[M+K]+ 971.74642 335.1
[M-H]- 931.77598 314.4
[M+Na-2H]- 953.75793 324.2
[M]+ 932.78271 327.1
[M]- 932.78381 327.1
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.