PubChemLite - Tg(14:0/16:0/22:2(13z,16z)) (C55H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C55H102O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-30-23-20-17-14-11-8-5-2/h16,19,24-25,52H,4-15,17-18,20-23,26-51H2,1-3H3/b19-16-,25-24-/t52-/m0/s1

InChIKey

MAWNMWMBEALZSI-JHSOZWSOSA-N

Compound name

[(2S)-2-hexadecanoyloxy-3-tetradecanoyloxypropyl] (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]+	859.77492	314.8
[M+Na]+	881.75686	319.1
[M-H]-	857.76036	298.6
[M+NH4]+	876.80146	322.2
[M+K]+	897.73080	327.4
[M+H-H2O]+	841.76490	315.2
[M+HCOO]-	903.76584	311.4
[M+CH3COO]-	917.78149	311.9
[M+Na-2H]-	879.74231	293.5
[M]+	858.76709	316.3
[M]-	858.76819	316.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

859.77492

314.8

[M+Na]+

881.75686

319.1

[M-H]-

857.76036

298.6

[M+NH4]+

876.80146

322.2

[M+K]+

897.73080

327.4

[M+H-H2O]+

841.76490

315.2

[M+HCOO]-

903.76584

311.4

[M+CH3COO]-

917.78149

311.9

[M+Na-2H]-

879.74231

293.5

[M]+

858.76709

316.3

[M]-

858.76819

316.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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