PubChemLite - Tg 20:4_20:4

Structural Information

Molecular Formula

SMILES

CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C63H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-52-55-61(64)67-58-60(69-63(66)57-54-51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-68-62(65)56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-39,60H,4-6,13-15,22-24,31-33,40-59H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,37-34-,38-35-,39-36-

InChIKey

SSTFWICCEAKSBO-ZHKGMDDBSA-N

Compound name

2,3-bis[[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxy]propyl (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate

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]+	951.74358	327.2
[M+Na]+	973.72552	330.4
[M+NH4]+	968.77012	329.3
[M+K]+	989.69946	334.1
[M-H]-	949.72902	315.1
[M+Na-2H]-	971.71097	323.0
[M]+	950.73575	325.9
[M]-	950.73685	325.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

951.74358

327.2

[M+Na]+

973.72552

330.4

[M+NH4]+

968.77012

329.3

[M+K]+

989.69946

334.1

[M-H]-

949.72902

315.1

[M+Na-2H]-

971.71097

323.0

[M]+

950.73575

325.9

[M]-

950.73685

325.9

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

Tg 20:4_20:4_20:4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe