PubChemLite - Tg(18:1/18:2/20:4)[iso6] (C59H100O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H100O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h16,18-19,21,25-28,30-32,34,40,43,56H,4-15,17,20,22-24,29,33,35-39,41-42,44-55H2,1-3H3/b19-16-,21-18-,28-25-,30-26-,31-27-,34-32-,43-40-/t56-/m1/s1

InChIKey

BERVBMBIJSJYRR-COGROTLKSA-N

Compound name

[(2R)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-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]+	905.75928	317.1
[M+Na]+	927.74122	323.7
[M-H]-	903.74472	303.6
[M+NH4]+	922.78582	326.1
[M+K]+	943.71516	331.3
[M+H-H2O]+	887.74926	317.4
[M+HCOO]-	949.75020	316.5
[M+CH3COO]-	963.76585	316.9
[M+Na-2H]-	925.72667	296.8
[M]+	904.75145	318.0
[M]-	904.75255	318.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.75928

317.1

[M+Na]+

927.74122

323.7

[M-H]-

903.74472

303.6

[M+NH4]+

922.78582

326.1

[M+K]+

943.71516

331.3

[M+H-H2O]+

887.74926

317.4

[M+HCOO]-

949.75020

316.5

[M+CH3COO]-

963.76585

316.9

[M+Na-2H]-

925.72667

296.8

[M]+

904.75145

318.0

[M]-

904.75255

318.0

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

Tg(18:1/18:2/20:4)[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe