PubChemLite - Tg(20:5/22:0/22:0)[iso3] (C67H120O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-54-57-60-66(69)72-63-64(62-71-65(68)59-56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)73-67(70)61-58-55-52-49-46-43-40-37-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,38,41,47,50,64H,4-8,10-11,13-17,19-20,22-26,28-29,31-37,39-40,42-46,48-49,51-63H2,1-3H3/b12-9-,21-18-,30-27-,41-38-,50-47-/t64-/m1/s1

InChIKey

FIOLRHWPTWKTCY-XEOQNWATSA-N

Compound name

[(2S)-2-docosanoyloxy-3-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]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]+	1021.9158	351.3
[M+Na]+	1043.8977	351.1
[M+NH4]+	1038.9423	353.1
[M+K]+	1059.8717	356.6
[M-H]-	1019.9012	332.5
[M+Na-2H]-	1041.8832	343.1
[M]+	1020.9080	347.7
[M]-	1020.9090	347.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1021.9158

351.3

[M+Na]+

1043.8977

351.1

[M+NH4]+

1038.9423

353.1

[M+K]+

1059.8717

356.6

[M-H]-

1019.9012

332.5

[M+Na-2H]-

1041.8832

343.1

[M]+

1020.9080

347.7

[M]-

1020.9090

347.7

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

Tg(20:5/22:0/22:0)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe