PubChemLite - Tg(22:0/21:0/i-12:0) (C58H112O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C58H112O6/c1-5-7-9-11-13-15-17-19-21-23-25-27-28-30-32-34-36-41-45-49-56(59)62-52-55(53-63-57(60)50-46-42-39-38-40-44-48-54(3)4)64-58(61)51-47-43-37-35-33-31-29-26-24-22-20-18-16-14-12-10-8-6-2/h54-55H,5-53H2,1-4H3/t55-/m0/s1

InChIKey

KNBDYXIPDLGLPU-GNFJTHHVSA-N

Compound name

[(2S)-2-henicosanoyloxy-3-(10-methylundecanoyloxy)propyl] docosanoate

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	327.4
[M+Na]+	927.83512	330.5
[M-H]-	903.83862	310.0
[M+NH4]+	922.87972	335.8
[M+K]+	943.80906	341.4
[M+H-H2O]+	887.84316	328.0
[M+HCOO]-	949.84410	318.8
[M+CH3COO]-	963.85975	321.7
[M+Na-2H]-	925.82057	304.6
[M]+	904.84535	329.9
[M]-	904.84645	329.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.85318

327.4

[M+Na]+

927.83512

330.5

[M-H]-

903.83862

310.0

[M+NH4]+

922.87972

335.8

[M+K]+

943.80906

341.4

[M+H-H2O]+

887.84316

328.0

[M+HCOO]-

949.84410

318.8

[M+CH3COO]-

963.85975

321.7

[M+Na-2H]-

925.82057

304.6

[M]+

904.84535

329.9

[M]-

904.84645

329.9

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

Tg(22:0/21:0/i-12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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