PubChemLite - 1-docosadienoyl-2-a-linolenoyl-3-stearyl-glycerol (C61H110O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C61H110O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-34-36-39-42-45-48-51-54-60(62)65-58-59(57-64-56-53-50-47-44-41-38-35-29-26-23-20-17-14-11-8-5-2)66-61(63)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3/h9,12,16,18-19,21,25,27-28,33,59H,4-8,10-11,13-15,17,20,22-24,26,29-32,34-58H2,1-3H3/b12-9-,19-16-,21-18-,28-25-,33-27-/t59-/m1/s1

InChIKey

ZNZYVTNWADFHBX-AQWXWXAISA-N

Compound name

[(2R)-2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-octadecoxypropyl] (13Z,16Z)-docosa-13,16-dienoate

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]+	923.84258	331.3
[M+Na]+	945.82452	331.5
[M+NH4]+	940.86912	331.9
[M+K]+	961.79846	335.7
[M-H]-	921.82802	312.0
[M+Na-2H]-	943.80997	324.2
[M]+	922.83475	327.2
[M]-	922.83585	327.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

923.84258

331.3

[M+Na]+

945.82452

331.5

[M+NH4]+

940.86912

331.9

[M+K]+

961.79846

335.7

[M-H]-

921.82802

312.0

[M+Na-2H]-

943.80997

324.2

[M]+

922.83475

327.2

[M]-

922.83585

327.2

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

1-docosadienoyl-2-a-linolenoyl-3-stearyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe