Tracylglycerol(20:0/15:0/20:2) (C58H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCC

InChI

InChI=1S/C58H108O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-36-38-41-44-47-50-56(59)62-53-55(64-58(61)52-49-46-43-40-35-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-37-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,55H,4-15,17-18,20-24,26,28-54H2,1-3H3/b19-16-,27-25-/t55-/m1/s1

InChIKey

IWMMPHFMKHDCLA-RLIOHNKCSA-N

Compound name

[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-pentadecanoyloxypropyl] icosanoate

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]+	901.821876	323.7
[M+Na]+	923.803818	327.5
[M-H]-	899.807324	306.4
[M+NH4]+	918.848423	331.1
[M+K]+	939.777758	337.0
[M+H-H2O]+	883.811860	323.8
[M+HCOO]-	945.812801	319.2
[M+CH3COO]-	959.828451	319.3
[M+Na-2H]-	921.789266	301.3
[M]+	900.81405142	325.5
[M]-	900.81514858	325.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

901.821876

323.7

[M+Na]+

923.803818

327.5

[M-H]-

899.807324

306.4

[M+NH4]+

918.848423

331.1

[M+K]+

939.777758

337.0

[M+H-H2O]+

883.811860

323.8

[M+HCOO]-

945.812801

319.2

[M+CH3COO]-

959.828451

319.3

[M+Na-2H]-

921.789266

301.3

[M]+

900.81405142

325.5

[M]-

900.81514858

325.5

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

Tracylglycerol(20:0/15:0/20:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe