PubChemLite - Tg(20:3(5z,8z,11z)/16:0/20:3(5z,8z,11z)) (C59H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC

InChI

InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-36-39-42-45-48-51-57(60)63-54-56(65-59(62)53-50-47-44-41-38-33-24-21-18-15-12-9-6-3)55-64-58(61)52-49-46-43-40-37-35-32-30-28-26-23-20-17-14-11-8-5-2/h25-28,31-32,34-35,39-40,42-43,56H,4-24,29-30,33,36-38,41,44-55H2,1-3H3/b27-25-,28-26-,34-31-,35-32-,42-39-,43-40-

InChIKey

VNZYRMQWKVVKIT-KMRKUHDFSA-N

Compound name

[2-hexadecanoyloxy-3-[(5Z,8Z,11Z)-icosa-5,8,11-trienoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-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]+	907.77492	325.3
[M+Na]+	929.75686	326.2
[M+NH4]+	924.80146	327.3
[M+K]+	945.73080	330.1
[M-H]-	905.76036	309.8
[M+Na-2H]-	927.74231	319.9
[M]+	906.76709	322.4
[M]-	906.76819	322.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

907.77492

325.3

[M+Na]+

929.75686

326.2

[M+NH4]+

924.80146

327.3

[M+K]+

945.73080

330.1

[M-H]-

905.76036

309.8

[M+Na-2H]-

927.74231

319.9

[M]+

906.76709

322.4

[M]-

906.76819

322.4

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

Tg(20:3(5z,8z,11z)/16:0/20:3(5z,8z,11z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe