1-(9z-tetradecenoyl)-2,3-di-(11z,14z-eicosadienoyl)-sn-glycerol (C57H100O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H100O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-33-31-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,54H,4-14,21-23,28-53H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-/t54-/m1/s1

InChIKey

GGESIZJOLUZGHM-FRWMMZKASA-N

Compound name

[(2S)-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (11Z,14Z)-icosa-11,14-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]+	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.

1-(9z-tetradecenoyl)-2,3-di-(11z,14z-eicosadienoyl)-sn-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe