PubChemLite - Tg(16:0/16:0/18:3(9z,12z,15z))[iso3] (C53H96O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-26-29-31-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-32-28-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,50H,4-6,8-9,11-15,17-18,20-24,27-49H2,1-3H3/b10-7-,19-16-,26-25-/t50-/m1/s1

InChIKey

WLFXGZDFDKIDIL-AVVZNEQPSA-N

Compound name

[(2R)-2,3-di(hexadecanoyloxy)propyl] (9Z,12Z,15Z)-octadeca-9,12,15-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]+	829.72798	306.8
[M+Na]+	851.70992	311.9
[M-H]-	827.71342	292.1
[M+NH4]+	846.75452	314.5
[M+K]+	867.68386	318.9
[M+H-H2O]+	811.71796	307.4
[M+HCOO]-	873.71890	304.9
[M+CH3COO]-	887.73455	305.9
[M+Na-2H]-	849.69537	286.6
[M]+	828.72015	307.8
[M]-	828.72125	307.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.72798

306.8

[M+Na]+

851.70992

311.9

[M-H]-

827.71342

292.1

[M+NH4]+

846.75452

314.5

[M+K]+

867.68386

318.9

[M+H-H2O]+

811.71796

307.4

[M+HCOO]-

873.71890

304.9

[M+CH3COO]-

887.73455

305.9

[M+Na-2H]-

849.69537

286.6

[M]+

828.72015

307.8

[M]-

828.72125

307.8

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

Tg(16:0/16:0/18:3(9z,12z,15z))[iso3]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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