PubChemLite - Tg(16:0/18:0/i-19:0) (C56H108O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC(C)C

InChI

InChI=1S/C56H108O6/c1-5-7-9-11-13-15-17-19-20-24-29-33-37-41-45-49-56(59)62-53(50-60-54(57)47-43-39-35-31-27-22-18-16-14-12-10-8-6-2)51-61-55(58)48-44-40-36-32-28-25-21-23-26-30-34-38-42-46-52(3)4/h52-53H,5-51H2,1-4H3/t53-/m0/s1

InChIKey

CXRALLZQVYXPNR-DTSDQNDWSA-N

Compound name

[(2S)-3-hexadecanoyloxy-2-octadecanoyloxypropyl] 17-methyloctadecanoate

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]+	877.82188	321.5
[M+Na]+	899.80382	324.9
[M-H]-	875.80732	304.9
[M+NH4]+	894.84842	329.9
[M+K]+	915.77776	335.0
[M+H-H2O]+	859.81186	322.3
[M+HCOO]-	921.81280	313.6
[M+CH3COO]-	935.82845	316.9
[M+Na-2H]-	897.78927	299.4
[M]+	876.81405	323.8
[M]-	876.81515	323.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

877.82188

321.5

[M+Na]+

899.80382

324.9

[M-H]-

875.80732

304.9

[M+NH4]+

894.84842

329.9

[M+K]+

915.77776

335.0

[M+H-H2O]+

859.81186

322.3

[M+HCOO]-

921.81280

313.6

[M+CH3COO]-

935.82845

316.9

[M+Na-2H]-

897.78927

299.4

[M]+

876.81405

323.8

[M]-

876.81515

323.8

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

Tg(16:0/18:0/i-19:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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