PubChemLite - Tg(18:2(9z,12z)/18:1(9z)/18:3(6z,9z,12z))[iso6] (C57H98O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h16-17,19-20,25-30,34,37,54H,4-15,18,21-24,31-33,35-36,38-53H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,30-27-,37-34-/t54-/m0/s1

InChIKey

JEUSYMMQMCKJOY-YHOLSIJASA-N

Compound name

[(2R)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate

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]+	879.74358	318.9
[M+Na]+	901.72552	320.1
[M+NH4]+	896.77012	321.0
[M+K]+	917.69946	323.6
[M-H]-	877.72902	304.1
[M+Na-2H]-	899.71097	314.1
[M]+	878.73575	316.2
[M]-	878.73685	316.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

879.74358

318.9

[M+Na]+

901.72552

320.1

[M+NH4]+

896.77012

321.0

[M+K]+

917.69946

323.6

[M-H]-

877.72902

304.1

[M+Na-2H]-

899.71097

314.1

[M]+

878.73575

316.2

[M]-

878.73685

316.2

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

Tg(18:2(9z,12z)/18:1(9z)/18:3(6z,9z,12z))[iso6]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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