PubChemLite - Tg(20:0/20:4/22:0)[iso6] (C65H118O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-28-31-32-35-37-40-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-41-38-34-30-27-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-36-33-29-26-23-20-17-14-11-8-5-2/h18,21,27,30,38,41,47,50,62H,4-17,19-20,22-26,28-29,31-37,39-40,42-46,48-49,51-61H2,1-3H3/b21-18-,30-27-,41-38-,50-47-

InChIKey

PGLPSQZYBUQJDH-OUNXOVSESA-N

Compound name

[3-icosanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] docosanoate

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]+	995.90008	347.0
[M+Na]+	1017.8820	346.5
[M+NH4]+	1012.9266	348.9
[M+K]+	1033.8560	351.8
[M-H]-	993.88552	328.1
[M+Na-2H]-	1015.8675	339.0
[M]+	994.89225	343.2
[M]-	994.89335	343.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

995.90008

347.0

[M+Na]+

1017.8820

346.5

[M+NH4]+

1012.9266

348.9

[M+K]+

1033.8560

351.8

[M-H]-

993.88552

328.1

[M+Na-2H]-

1015.8675

339.0

[M]+

994.89225

343.2

[M]-

994.89335

343.2

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

Tg(20:0/20:4/22:0)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe