PubChemLite - Tg(18:3(9z,12z,15z)/20:0/18:3(9z,12z,15z)) (C59H102O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC

InChI

InChI=1S/C59H102O6/c1-4-7-10-13-16-19-22-25-28-29-32-35-38-41-44-47-50-53-59(62)65-56(54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2)55-64-58(61)52-49-46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h8-9,11-12,17-18,20-21,26-27,30-31,56H,4-7,10,13-16,19,22-25,28-29,32-55H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,30-26-,31-27-

InChIKey

UFLSYUZWDSPXRB-KGJOVPCRSA-N

Compound name

1,3-bis[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy]propan-2-yl icosanoate

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(18:3(9z,12z,15z)/20:0/18:3(9z,12z,15z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe