CID 131760245

1-vaccenoyl-2-eicosadienoyl-3-docosahexaenoyl-glycerol

Structural Information

Molecular Formula
C63H104O6
SMILES
CCCCCC/C=C\CCCCCCCCCC(=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\C/C=C\CCCCC
InChI
InChI=1S/C63H104O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-35-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-36-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-21,24-26,28-29,31,33,38,41,47,50,60H,4-6,8-9,11-15,18,22-23,27,30,32,34-37,39-40,42-46,48-49,51-59H2,1-3H3/b10-7-,19-16-,20-17-,24-21-,28-25-,29-26-,33-31-,41-38-,50-47-/t60-/m0/s1
InChIKey
OQVOEILLAWEJJU-WBBOMUOZSA-N
Compound name
[(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(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
2
Annotation Hits

0
References

0
Patents

956.78326 Da
Monoisotopic Mass

21.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.79054 332.6
[M+Na]+ 979.77248 334.4
[M+NH4]+ 974.81708 334.5
[M+K]+ 995.74642 338.6
[M-H]- 955.77598 318.1
[M+Na-2H]- 977.75793 327.1
[M]+ 956.78271 330.3
[M]- 956.78381 330.3
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.