PubChemLite - 1-docosadienoyl-2-stearyl-3-docosadienoyl-glycerol (C65H120O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H120O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-61-63(68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)62-70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-26,28-29,63H,4-15,18,21-24,27,30-62H2,1-3H3/b19-16-,20-17-,28-25-,29-26-

InChIKey

XSBJKRSIXCVSJF-XEUHHCTMSA-N

Compound name

[3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-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]+	981.92088	339.1
[M+Na]+	1003.9028	342.4
[M-H]-	979.90632	317.9
[M+NH4]+	998.94742	344.4
[M+K]+	1019.8768	353.8
[M+H-H2O]+	963.91086	338.0
[M+HCOO]-	1025.9118	335.5
[M+CH3COO]-	1039.9275	333.5
[M+Na-2H]-	1001.8883	314.6
[M]+	980.91305	340.8
[M]-	980.91415	340.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

981.92088

339.1

[M+Na]+

1003.9028

342.4

[M-H]-

979.90632

317.9

[M+NH4]+

998.94742

344.4

[M+K]+

1019.8768

353.8

[M+H-H2O]+

963.91086

338.0

[M+HCOO]-

1025.9118

335.5

[M+CH3COO]-

1039.9275

333.5

[M+Na-2H]-

1001.8883

314.6

[M]+

980.91305

340.8

[M]-

980.91415

340.8

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

1-docosadienoyl-2-stearyl-3-docosadienoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe