Tg(16:0/18:0/20:5(5z,8z,11z,14z,17z)) (C57H100O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-25-27-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27,30,32,38,41,54H,4-6,8-9,11-15,17-18,20-24,26,28-29,31,33-37,39-40,42-53H2,1-3H3/b10-7-,19-16-,27-25-,32-30-,41-38-/t54-/m0/s1

InChIKey

WGKBXGXZUVULLG-VPMAWHITSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate

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]+	881.759276	314.8
[M+Na]+	903.741218	320.6
[M-H]-	879.744724	300.4
[M+NH4]+	898.785823	323.2
[M+K]+	919.715158	328.3
[M+H-H2O]+	863.749260	315.2
[M+HCOO]-	925.750201	313.2
[M+CH3COO]-	939.765851	313.9
[M+Na-2H]-	901.726666	294.3
[M]+	880.75145142	315.9
[M]-	880.75254858	315.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

881.759276

314.8

[M+Na]+

903.741218

320.6

[M-H]-

879.744724

300.4

[M+NH4]+

898.785823

323.2

[M+K]+

919.715158

328.3

[M+H-H2O]+

863.749260

315.2

[M+HCOO]-

925.750201

313.2

[M+CH3COO]-

939.765851

313.9

[M+Na-2H]-

901.726666

294.3

[M]+

880.75145142

315.9

[M]-

880.75254858

315.9

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

Tg(16:0/18:0/20:5(5z,8z,11z,14z,17z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe