PubChemLite - Tg(16:0/16:0/18:2(9z,12z))[iso3] (C53H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16-,26-25-/t50-/m1/s1

InChIKey

MTWYSKGJIDFSRC-IICCMCGVSA-N

Compound name

[(2R)-2,3-di(hexadecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-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]+	831.74358	308.8
[M+Na]+	853.72552	313.3
[M-H]-	829.72902	293.3
[M+NH4]+	848.77012	316.2
[M+K]+	869.69946	320.8
[M+H-H2O]+	813.73356	309.3
[M+HCOO]-	875.73450	306.1
[M+CH3COO]-	889.75015	307.0
[M+Na-2H]-	851.71097	288.1
[M]+	830.73575	310.1
[M]-	830.73685	310.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.74358

308.8

[M+Na]+

853.72552

313.3

[M-H]-

829.72902

293.3

[M+NH4]+

848.77012

316.2

[M+K]+

869.69946

320.8

[M+H-H2O]+

813.73356

309.3

[M+HCOO]-

875.73450

306.1

[M+CH3COO]-

889.75015

307.0

[M+Na-2H]-

851.71097

288.1

[M]+

830.73575

310.1

[M]-

830.73685

310.1

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

Tg(16:0/16:0/18:2(9z,12z))[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe