PubChemLite - 1-erucoyl-2-stearyl-3-docosadienoyl-glycerol (C65H122O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H122O5/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/h16,19,25-26,28-29,63H,4-15,17-18,20-24,27,30-62H2,1-3H3/b19-16-,28-25-,29-26-/t63-/m1/s1

InChIKey

MVVRYJDDCLAIGR-WYSFQSQESA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-octadecoxypropyl] (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]+	983.93648	341.3
[M+Na]+	1005.9184	343.9
[M-H]-	981.92192	319.3
[M+NH4]+	1000.9630	346.3
[M+K]+	1021.8924	355.9
[M+H-H2O]+	965.92646	340.1
[M+HCOO]-	1027.9274	336.9
[M+CH3COO]-	1041.9431	334.4
[M+Na-2H]-	1003.9039	316.2
[M]+	982.92865	343.2
[M]-	982.92975	343.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

983.93648

341.3

[M+Na]+

1005.9184

343.9

[M-H]-

981.92192

319.3

[M+NH4]+

1000.9630

346.3

[M+K]+

1021.8924

355.9

[M+H-H2O]+

965.92646

340.1

[M+HCOO]-

1027.9274

336.9

[M+CH3COO]-

1041.9431

334.4

[M+Na-2H]-

1003.9039

316.2

[M]+

982.92865

343.2

[M]-

982.92975

343.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe