PubChemLite - Tg(14:0/22:2(13z,16z)/14:0) (C53H98O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

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

InChIKey

LAOUTXRNRYLTNN-FRIQFDFRSA-N

Compound name

1,3-di(tetradecanoyloxy)propan-2-yl (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]+	831.74358	313.8
[M+Na]+	853.72552	313.4
[M+NH4]+	848.77012	316.0
[M+K]+	869.69946	316.7
[M-H]-	829.72902	297.1
[M+Na-2H]-	851.71097	308.5
[M]+	830.73575	310.2
[M]-	830.73685	310.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

831.74358

313.8

[M+Na]+

853.72552

313.4

[M+NH4]+

848.77012

316.0

[M+K]+

869.69946

316.7

[M-H]-

829.72902

297.1

[M+Na-2H]-

851.71097

308.5

[M]+

830.73575

310.2

[M]-

830.73685

310.2

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

Tg(14:0/22:2(13z,16z)/14:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe