1-palmitoyl-2-meadoyl-3-stearoyl-glycerol (C57H104O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H104O6/c1-4-7-10-13-16-19-22-25-27-28-30-33-36-39-42-45-48-51-57(60)63-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h25,27,30,33,39,42,54H,4-24,26,28-29,31-32,34-38,40-41,43-53H2,1-3H3/b27-25-,33-30-,42-39-/t54-/m0/s1

InChIKey

LTJDBKBPSJHJDU-NGKPHMPMSA-N

Compound name

[(2S)-1-hexadecanoyloxy-3-octadecanoyloxypropan-2-yl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate

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]+	885.790536	318.7
[M+Na]+	907.772478	323.2
[M-H]-	883.775984	302.6
[M+NH4]+	902.817083	326.4
[M+K]+	923.746418	331.9
[M+H-H2O]+	867.780520	318.9
[M+HCOO]-	929.781461	315.4
[M+CH3COO]-	943.797111	315.9
[M+Na-2H]-	905.757926	297.1
[M]+	884.78271142	320.2
[M]-	884.78380858	320.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

885.790536

318.7

[M+Na]+

907.772478

323.2

[M-H]-

883.775984

302.6

[M+NH4]+

902.817083

326.4

[M+K]+

923.746418

331.9

[M+H-H2O]+

867.780520

318.9

[M+HCOO]-

929.781461

315.4

[M+CH3COO]-

943.797111

315.9

[M+Na-2H]-

905.757926

297.1

[M]+

884.78271142

320.2

[M]-

884.78380858

320.2

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

1-palmitoyl-2-meadoyl-3-stearoyl-glycerol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe