PubChemLite - Tg(18:2/18:2/22:4)[iso3] (C61H102O6)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC

InChI

InChI=1S/C61H102O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-34-36-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-37-33-27-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h16-21,25-28,30-33,36,39,58H,4-15,22-24,29,34-35,37-38,40-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,31-30-,32-26-,33-27-,39-36-/t58-/m1/s1

InChIKey

OMRHWXAGNAWDDT-XESJFFCMSA-N

Compound name

[(2R)-2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl] (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-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]+	931.77492	321.1
[M+Na]+	953.75686	328.0
[M-H]-	929.76036	307.7
[M+NH4]+	948.80146	330.4
[M+K]+	969.73080	335.9
[M+H-H2O]+	913.76490	321.3
[M+HCOO]-	975.76584	320.7
[M+CH3COO]-	989.78149	320.8
[M+Na-2H]-	951.74231	300.6
[M]+	930.76709	322.1
[M]-	930.76819	322.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

931.77492

321.1

[M+Na]+

953.75686

328.0

[M-H]-

929.76036

307.7

[M+NH4]+

948.80146

330.4

[M+K]+

969.73080

335.9

[M+H-H2O]+

913.76490

321.3

[M+HCOO]-

975.76584

320.7

[M+CH3COO]-

989.78149

320.8

[M+Na-2H]-

951.74231

300.6

[M]+

930.76709

322.1

[M]-

930.76819

322.1

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

Tg(18:2/18:2/22:4)[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe