CID 53480596

Tracylglycerol(22:6/16:1/22:6)

Structural Information

Molecular Formula
C63H96O6
SMILES
CCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H96O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-38-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-37-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-39-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-21,24-28,31-34,38-41,46-47,49-50,60H,4-6,9,12-15,18,22-23,29-30,35-37,42-45,48,51-59H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,34-32-,40-38-,41-39-,49-46-,50-47-
InChIKey
XYPIPAZQKJCDSJ-YLXNAFABSA-N
Compound name
[3-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(Z)-hexadec-9-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

948.7207 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.72798 325.4
[M+Na]+ 971.70992 329.1
[M+NH4]+ 966.75452 327.6
[M+K]+ 987.68386 332.6
[M-H]- 947.71342 314.1
[M+Na-2H]- 969.69537 321.6
[M]+ 948.72015 324.3
[M]- 948.72125 324.3
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.