PubChemLite - Tg(16:1(9z)/o-18:0/20:3n6) (C57H104O5)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCO[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC

InChI

InChI=1S/C57H104O5/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-39-42-45-48-51-57(59)62-54-55(53-61-56(58)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)60-52-49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h16,19,21,24-25,27,30,33,55H,4-15,17-18,20,22-23,26,28-29,31-32,34-54H2,1-3H3/b19-16-,24-21-,27-25-,33-30-/t55-/m0/s1

InChIKey

FPTNHTUUMDTEJR-YESDNOKMSA-N

Compound name

[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate

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]+	869.79568	316.4
[M+Na]+	891.77762	320.8
[M-H]-	867.78112	298.0
[M+NH4]+	886.82222	321.6
[M+K]+	907.75156	329.1
[M+H-H2O]+	851.78566	315.8
[M+HCOO]-	913.78660	315.5
[M+CH3COO]-	927.80225	314.2
[M+Na-2H]-	889.76307	294.5
[M]+	868.78785	317.1
[M]-	868.78895	317.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

869.79568

316.4

[M+Na]+

891.77762

320.8

[M-H]-

867.78112

298.0

[M+NH4]+

886.82222

321.6

[M+K]+

907.75156

329.1

[M+H-H2O]+

851.78566

315.8

[M+HCOO]-

913.78660

315.5

[M+CH3COO]-

927.80225

314.2

[M+Na-2H]-

889.76307

294.5

[M]+

868.78785

317.1

[M]-

868.78895

317.1

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

Tg(16:1(9z)/o-18:0/20:3n6)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe