PubChemLite - Tg(14:1(9z)/18:3(6z,9z,12z)/18:3(6z,9z,12z)) (C53H88O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C53H88O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15-20,24-27,31-32,34-35,50H,4-14,21-23,28-30,33,36-49H2,1-3H3/b18-15-,19-16-,20-17-,26-24-,27-25-,34-31-,35-32-/t50-/m0/s1

InChIKey

XUOKKRHYWAQQSQ-UBGXESTMSA-N

Compound name

[(2S)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-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]+	821.66538	304.0
[M+Na]+	843.64732	306.0
[M+NH4]+	838.69192	306.2
[M+K]+	859.62126	308.6
[M-H]-	819.65082	291.2
[M+Na-2H]-	841.63277	300.9
[M]+	820.65755	301.9
[M]-	820.65865	301.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

821.66538

304.0

[M+Na]+

843.64732

306.0

[M+NH4]+

838.69192

306.2

[M+K]+

859.62126

308.6

[M-H]-

819.65082

291.2

[M+Na-2H]-

841.63277

300.9

[M]+

820.65755

301.9

[M]-

820.65865

301.9

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

Tg(14:1(9z)/18:3(6z,9z,12z)/18:3(6z,9z,12z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe