Tg(18:0/18:2(9z,12z)/22:2(13z,16z)) (C61H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H110O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16,18-19,21,25,27-28,33,58H,4-15,17,20,22-24,26,29-32,34-57H2,1-3H3/b19-16-,21-18-,28-25-,33-27-/t58-/m0/s1

InChIKey

OZEFVBNHXBHBOW-JMKRSAAASA-N

Compound name

[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-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]+	939.837536	328.2
[M+Na]+	961.819478	332.7
[M-H]-	937.822984	311.5
[M+NH4]+	956.864083	336.3
[M+K]+	977.793418	342.5
[M+H-H2O]+	921.827520	328.2
[M+HCOO]-	983.828461	324.4
[M+CH3COO]-	997.844111	324.7
[M+Na-2H]-	959.804926	305.8
[M]+	938.82971142	330.1
[M]-	938.83080858	330.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

939.837536

328.2

[M+Na]+

961.819478

332.7

[M-H]-

937.822984

311.5

[M+NH4]+

956.864083

336.3

[M+K]+

977.793418

342.5

[M+H-H2O]+

921.827520

328.2

[M+HCOO]-

983.828461

324.4

[M+CH3COO]-

997.844111

324.7

[M+Na-2H]-

959.804926

305.8

[M]+

938.82971142

330.1

[M]-

938.83080858

330.1

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

Tg(18:0/18:2(9z,12z)/22:2(13z,16z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe