PubChemLite - 1-arachidonoyl-2-nervonoyl-3-arachidonoyl-glycerol (C67H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C67H112O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-37-40-43-46-49-52-55-58-61-67(70)73-64(62-71-65(68)59-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)63-72-66(69)60-57-54-51-48-45-42-39-36-30-27-24-21-18-15-12-9-6-3/h17-18,20-21,25-30,38-39,41-42,47-48,50-51,64H,4-16,19,22-24,31-37,40,43-46,49,52-63H2,1-3H3/b20-17-,21-18-,28-25-,29-26-,30-27-,41-38-,42-39-,50-47-,51-48-

InChIKey

XDQJQRKRTXDKDX-JXLGTEIASA-N

Compound name

1,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propan-2-yl (Z)-tetracos-15-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	1013.8532	345.0
[M+Na]+	1035.8351	346.4
[M+NH4]+	1030.8797	346.9
[M+K]+	1051.8091	351.3
[M-H]-	1011.8386	329.2
[M+Na-2H]-	1033.8206	338.3
[M]+	1012.8454	342.4
[M]-	1012.8464	342.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1013.8532

345.0

[M+Na]+

1035.8351

346.4

[M+NH4]+

1030.8797

346.9

[M+K]+

1051.8091

351.3

[M-H]-

1011.8386

329.2

[M+Na-2H]-

1033.8206

338.3

[M]+

1012.8454

342.4

[M]-

1012.8464

342.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-arachidonoyl-2-nervonoyl-3-arachidonoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe