PubChemLite - 1-nervonoyl-2-arachidonoyl-3-nervonoyl-glycerol (C71H126O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C71H126O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-42-45-48-51-54-57-60-63-69(72)75-66-68(77-71(74)65-62-59-56-53-50-47-44-39-30-27-24-21-18-15-12-9-6-3)67-76-70(73)64-61-58-55-52-49-46-43-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h18,21,25-30,44,47,53,56,68H,4-17,19-20,22-24,31-43,45-46,48-52,54-55,57-67H2,1-3H3/b21-18-,28-25-,29-26-,30-27-,47-44-,56-53-

InChIKey

WZNCADDCICJMIK-BAPDSYFUSA-N

Compound name

[2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-[(Z)-tetracos-15-enoyl]oxypropyl] (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]+	1075.9627	351.4
[M+Na]+	1097.9446	355.6
[M-H]-	1073.9481	332.8
[M+NH4]+	1092.9892	360.1
[M+K]+	1113.9186	368.4
[M+H-H2O]+	1057.9527	350.8
[M+HCOO]-	1119.9536	345.9
[M+CH3COO]-	1133.9693	346.2
[M+Na-2H]-	1095.9301	326.9
[M]+	1074.9549	354.5
[M]-	1074.9559	354.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1075.9627

351.4

[M+Na]+

1097.9446

355.6

[M-H]-

1073.9481

332.8

[M+NH4]+

1092.9892

360.1

[M+K]+

1113.9186

368.4

[M+H-H2O]+

1057.9527

350.8

[M+HCOO]-

1119.9536

345.9

[M+CH3COO]-

1133.9693

346.2

[M+Na-2H]-

1095.9301

326.9

[M]+

1074.9549

354.5

[M]-

1074.9559

354.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe