PubChemLite - 1-docosadienoyl-2-docosapentaenoyl-3-stearyl-glycerol (C65H114O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C65H114O5/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-40-43-46-49-52-55-58-64(66)69-62-63(61-68-60-57-54-51-48-45-42-39-30-27-24-21-18-15-12-9-6-3)70-65(67)59-56-53-50-47-44-41-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,25-26,28-29,34,36,41,44,63H,4-7,9-10,12-15,18,21-24,27,30-33,35,37-40,42-43,45-62H2,1-3H3/b11-8-,19-16-,20-17-,28-25-,29-26-,36-34-,44-41-/t63-/m1/s1

InChIKey

NJXSGKNOYZZXBR-JBANNPETSA-N

Compound name

[(2R)-2-[(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoyl]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]+	975.87392	333.2
[M+Na]+	997.85586	338.2
[M-H]-	973.85936	314.4
[M+NH4]+	992.90046	339.3
[M+K]+	1013.8298	348.3
[M+H-H2O]+	957.86390	332.1
[M+HCOO]-	1019.8648	332.1
[M+CH3COO]-	1033.8805	330.8
[M+Na-2H]-	995.84131	310.1
[M]+	974.86609	334.2
[M]-	974.86719	334.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

975.87392

333.2

[M+Na]+

997.85586

338.2

[M-H]-

973.85936

314.4

[M+NH4]+

992.90046

339.3

[M+K]+

1013.8298

348.3

[M+H-H2O]+

957.86390

332.1

[M+HCOO]-

1019.8648

332.1

[M+CH3COO]-

1033.8805

330.8

[M+Na-2H]-

995.84131

310.1

[M]+

974.86609

334.2

[M]-

974.86719

334.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe