PubChemLite - 1-docosadienoyl-2-stearoyl-3-docosadienoyl-glycerol (C65H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-39-42-45-48-51-54-57-63(66)69-60-62(71-65(68)59-56-53-50-47-44-41-36-27-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,62H,4-15,18,21-24,27,30-61H2,1-3H3/b19-16-,20-17-,28-25-,29-26-

InChIKey

HRWNSYLIGGDWCF-XEUHHCTMSA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-octadecanoyloxypropyl] (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]+	995.90008	339.4
[M+Na]+	1017.8820	343.3
[M-H]-	993.88552	321.2
[M+NH4]+	1012.9266	347.4
[M+K]+	1033.8560	354.6
[M+H-H2O]+	977.89006	339.1
[M+HCOO]-	1039.8910	334.2
[M+CH3COO]-	1053.9067	334.1
[M+Na-2H]-	1015.8675	315.6
[M]+	994.89225	341.8
[M]-	994.89335	341.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

995.90008

339.4

[M+Na]+

1017.8820

343.3

[M-H]-

993.88552

321.2

[M+NH4]+

1012.9266

347.4

[M+K]+

1033.8560

354.6

[M+H-H2O]+

977.89006

339.1

[M+HCOO]-

1039.8910

334.2

[M+CH3COO]-

1053.9067

334.1

[M+Na-2H]-

1015.8675

315.6

[M]+

994.89225

341.8

[M]-

994.89335

341.8

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

1-docosadienoyl-2-stearoyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe