PubChemLite - 1-behenoyl-2-stearyl-3-docosadienoyl-glycerol (C65H124O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C65H124O5/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/h16,19,25,28,63H,4-15,17-18,20-24,26-27,29-62H2,1-3H3/b19-16-,28-25-/t63-/m1/s1

InChIKey

NUNUXICJCDNMHX-CXLVNTCKSA-N

Compound name

[(2S)-3-[(13Z,16Z)-docosa-13,16-dienoyl]oxy-2-octadecoxypropyl] docosanoate

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]+	985.95218	343.6
[M+Na]+	1007.9341	345.6
[M-H]-	983.93762	320.7
[M+NH4]+	1002.9787	348.3
[M+K]+	1023.9081	358.0
[M+H-H2O]+	967.94216	342.3
[M+HCOO]-	1029.9431	338.3
[M+CH3COO]-	1043.9588	335.3
[M+Na-2H]-	1005.9196	318.0
[M]+	984.94435	345.7
[M]-	984.94545	345.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

985.95218

343.6

[M+Na]+

1007.9341

345.6

[M-H]-

983.93762

320.7

[M+NH4]+

1002.9787

348.3

[M+K]+

1023.9081

358.0

[M+H-H2O]+

967.94216

342.3

[M+HCOO]-

1029.9431

338.3

[M+CH3COO]-

1043.9588

335.3

[M+Na-2H]-

1005.9196

318.0

[M]+

984.94435

345.7

[M]-

984.94545

345.7

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe