CID 131755683

1-palmitoyl-2-docosahexaenoyl-3-osbondoyl-glycerol

Structural Information

Molecular Formula
C63H100O6
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H100O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-28,31-34,38-39,41-42,47-48,50-51,60H,4-7,9-10,12-15,18,21-24,29-30,35-37,40,43-46,49,52-59H2,1-3H3/b11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,41-38-,42-39-,50-47-,51-48-/t60-/m0/s1
InChIKey
LSBAYMYULGHGQO-YFBBKOKWSA-N
Compound name
[(2S)-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-hexadecanoyloxypropyl] (4Z,7Z,10Z,13Z,16Z)-docosa-4,7,10,13,16-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

952.752 Da
Monoisotopic Mass

20.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 953.75928 329.0
[M+Na]+ 975.74122 331.8
[M+NH4]+ 970.78582 331.1
[M+K]+ 991.71516 335.6
[M-H]- 951.74472 316.1
[M+Na-2H]- 973.72667 324.4
[M]+ 952.75145 327.4
[M]- 952.75255 327.4
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.