PubChemLite - Tg 14:0-17:1-14:0-d5 (C48H90O6)

Structural Information

Molecular Formula

SMILES

[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCC

InChI

InChI=1S/C48H90O6/c1-4-7-10-13-16-19-22-23-24-27-30-33-36-39-42-48(51)54-45(43-52-46(49)40-37-34-31-28-25-20-17-14-11-8-5-2)44-53-47(50)41-38-35-32-29-26-21-18-15-12-9-6-3/h19,22,45H,4-18,20-21,23-44H2,1-3H3/b22-19-/i43D2,44D2,45D

InChIKey

FTNVNONNRPKCJR-AZGYRUHSSA-N

Compound name

[1,1,2,3,3-pentadeuterio-1,3-di(tetradecanoyloxy)propan-2-yl] (Z)-heptadec-10-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]+	768.71242	286.5
[M+Na]+	790.69436	289.2
[M-H]-	766.69786	274.6
[M+NH4]+	785.73896	294.2
[M+K]+	806.66830	298.2
[M+H-H2O]+	750.70240	281.8
[M+HCOO]-	812.70334	290.2
[M+CH3COO]-	826.71899	296.5
[M+Na-2H]-	788.67981	267.3
[M]+	767.70459	292.4
[M]-	767.70569	292.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.71242

286.5

[M+Na]+

790.69436

289.2

[M-H]-

766.69786

274.6

[M+NH4]+

785.73896

294.2

[M+K]+

806.66830

298.2

[M+H-H2O]+

750.70240

281.8

[M+HCOO]-

812.70334

290.2

[M+CH3COO]-

826.71899

296.5

[M+Na-2H]-

788.67981

267.3

[M]+

767.70459

292.4

[M]-

767.70569

292.4

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

Tg 14:0-17:1-14:0-d5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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