PubChemLite - Tg(i-19:0/a-21:0/a-15:0) (C58H112O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC

InChI

InChI=1S/C58H112O6/c1-7-53(5)45-39-33-27-21-17-13-9-10-14-19-23-31-37-43-49-58(61)64-55(51-63-57(60)48-42-36-30-25-24-28-34-40-46-54(6)8-2)50-62-56(59)47-41-35-29-22-18-15-11-12-16-20-26-32-38-44-52(3)4/h52-55H,7-51H2,1-6H3/t53?,54?,55-/m0/s1

InChIKey

WQBKLUPWEQKNCY-RGRCMETKSA-N

Compound name

[(2S)-1-(17-methyloctadecanoyloxy)-3-(12-methyltetradecanoyloxy)propan-2-yl] 18-methylicosanoate

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	325.4
[M+Na]+	927.83512	329.6
[M-H]-	903.83862	311.2
[M+NH4]+	922.87972	337.1
[M+K]+	943.80906	341.6
[M+H-H2O]+	887.84316	327.3
[M+HCOO]-	949.84410	312.1
[M+CH3COO]-	963.85975	322.6
[M+Na-2H]-	925.82057	304.2
[M]+	904.84535	328.7
[M]-	904.84645	328.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.85318

325.4

[M+Na]+

927.83512

329.6

[M-H]-

903.83862

311.2

[M+NH4]+

922.87972

337.1

[M+K]+

943.80906

341.6

[M+H-H2O]+

887.84316

327.3

[M+HCOO]-

949.84410

312.1

[M+CH3COO]-

963.85975

322.6

[M+Na-2H]-

925.82057

304.2

[M]+

904.84535

328.7

[M]-

904.84645

328.7

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

Tg(i-19:0/a-21:0/a-15:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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