PubChemLite - Tg(a-21:0/21:0/a-13:0)[rac] (C58H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)CC

InChI

InChI=1S/C58H112O6/c1-6-9-10-11-12-13-14-15-16-17-18-19-24-27-30-33-40-45-50-58(61)64-55(52-63-57(60)49-44-39-35-34-37-42-47-54(5)8-3)51-62-56(59)48-43-38-32-29-26-23-21-20-22-25-28-31-36-41-46-53(4)7-2/h53-55H,6-52H2,1-5H3/t53?,54?,55-/m0/s1

InChIKey

YQVOMBFLCRFHJJ-RGRCMETKSA-N

Compound name

[(2S)-1-(10-methyldodecanoyloxy)-3-(18-methylicosanoyloxy)propan-2-yl] henicosanoate

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]+	905.85318	326.4
[M+Na]+	927.83512	330.1
[M-H]-	903.83862	310.7
[M+NH4]+	922.87972	336.6
[M+K]+	943.80906	341.6
[M+H-H2O]+	887.84316	327.7
[M+HCOO]-	949.84410	315.5
[M+CH3COO]-	963.85975	322.1
[M+Na-2H]-	925.82057	304.5
[M]+	904.84535	329.4
[M]-	904.84645	329.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.85318

326.4

[M+Na]+

927.83512

330.1

[M-H]-

903.83862

310.7

[M+NH4]+

922.87972

336.6

[M+K]+

943.80906

341.6

[M+H-H2O]+

887.84316

327.7

[M+HCOO]-

949.84410

315.5

[M+CH3COO]-

963.85975

322.1

[M+Na-2H]-

925.82057

304.5

[M]+

904.84535

329.4

[M]-

904.84645

329.4

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

Tg(a-21:0/21:0/a-13:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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