PubChemLite - 1-erucoyl-2-g-linolenoyl-3-eicosadienoyl-glycerol (C63H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-38-41-44-47-50-53-56-62(65)68-59-60(69-63(66)57-54-51-48-45-42-39-34-27-24-21-18-15-12-9-6-3)58-67-61(64)55-52-49-46-43-40-37-35-32-29-26-23-20-17-14-11-8-5-2/h17-18,20-21,25-29,34,42,45,60H,4-16,19,22-24,30-33,35-41,43-44,46-59H2,1-3H3/b20-17-,21-18-,28-25-,29-26-,34-27-,45-42-/t60-/m1/s1

InChIKey

PKRMTWZVLNHVCA-ZWMBMBCSSA-N

Compound name

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (Z)-docos-13-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]+	963.83754	330.1
[M+Na]+	985.81948	335.5
[M-H]-	961.82298	314.3
[M+NH4]+	980.86408	338.7
[M+K]+	1001.7934	345.1
[M+H-H2O]+	945.82752	330.0
[M+HCOO]-	1007.8285	327.2
[M+CH3COO]-	1021.8441	327.6
[M+Na-2H]-	983.80493	308.0
[M]+	962.82971	331.8
[M]-	962.83081	331.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

963.83754

330.1

[M+Na]+

985.81948

335.5

[M-H]-

961.82298

314.3

[M+NH4]+

980.86408

338.7

[M+K]+

1001.7934

345.1

[M+H-H2O]+

945.82752

330.0

[M+HCOO]-

1007.8285

327.2

[M+CH3COO]-

1021.8441

327.6

[M+Na-2H]-

983.80493

308.0

[M]+

962.82971

331.8

[M]-

962.83081

331.8

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

1-erucoyl-2-g-linolenoyl-3-eicosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe