CID 131764922

Tracylglycerol(20:4/22:6/18:4)

Structural Information

Molecular Formula
C63H94O6
SMILES
CCCCC/C=C\C/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/C63H94O6/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/h7,9-10,12,16-21,25-29,31,33-35,38-40,42-44,47-48,51,60H,4-6,8,11,13-15,22-24,30,32,36-37,41,45-46,49-50,52-59H2,1-3H3/b10-7-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,33-31-,34-27-,38-35-,42-39-,43-40-,47-44-,51-48-/t60-/m1/s1
InChIKey
XDJUOUCZEJFXJW-WDEKGLKNSA-N
Compound name
[(2R)-1-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]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

946.705 Da
Monoisotopic Mass

18.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.71228 318.8
[M+Na]+ 969.69422 328.9
[M-H]- 945.69772 309.6
[M+NH4]+ 964.73882 329.9
[M+K]+ 985.66816 334.7
[M+H-H2O]+ 929.70226 319.0
[M+HCOO]- 991.70320 322.6
[M+CH3COO]- 1005.7189 319.8
[M+Na-2H]- 967.67967 300.3
[M]+ 946.70445 318.7
[M]- 946.70555 318.7
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.