CID 131762116

1-meadoyl-2-docosahexaenoyl-3-stearidonoyl-glycerol

Structural Information

Molecular Formula
C63H96O6
SMILES
CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C63H96O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-57-63(66)69-60(58-67-61(64)55-52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,9-10,12,16,18-19,21,25-29,31,33-35,38-40,42-44,47-48,51,60H,4-6,8,11,13-15,17,20,22-24,30,32,36-37,41,45-46,49-50,52-59H2,1-3H3/b10-7-,12-9-,19-16-,21-18-,28-25-,29-26-,33-31-,34-27-,38-35-,42-39-,43-40-,47-44-,51-48-/t60-/m1/s1
InChIKey
QYUVGVSFBOYKIN-KVAQOMBWSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxy-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxypropan-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

948.7207 Da
Monoisotopic Mass

19.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.72798 319.8
[M+Na]+ 971.70992 329.4
[M-H]- 947.71342 309.8
[M+NH4]+ 966.75452 330.7
[M+K]+ 987.68386 335.7
[M+H-H2O]+ 931.71796 320.0
[M+HCOO]- 993.71890 322.8
[M+CH3COO]- 1007.7346 320.8
[M+Na-2H]- 969.69537 301.0
[M]+ 948.72015 320.0
[M]- 948.72125 320.0
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.