PubChemLite - Tg(a-21:0/21:0/i-14:0)[rac] (C59H114O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H114O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-23-26-29-36-41-46-51-59(62)65-56(53-64-58(61)50-45-40-35-31-30-32-37-42-47-54(3)4)52-63-57(60)49-44-39-34-28-25-22-20-19-21-24-27-33-38-43-48-55(5)7-2/h54-56H,6-53H2,1-5H3/t55?,56-/m0/s1

InChIKey

BWBFSCAAIXMPMG-POGSWUJUSA-N

Compound name

[(2S)-1-(18-methylicosanoyloxy)-3-(12-methyltridecanoyloxy)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]+	919.86878	329.4
[M+Na]+	941.85072	332.8
[M-H]-	917.85422	313.3
[M+NH4]+	936.89532	339.5
[M+K]+	957.82466	344.7
[M+H-H2O]+	901.85876	330.5
[M+HCOO]-	963.85970	318.1
[M+CH3COO]-	977.87535	324.5
[M+Na-2H]-	939.83617	307.0
[M]+	918.86095	332.4
[M]-	918.86205	332.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.86878

329.4

[M+Na]+

941.85072

332.8

[M-H]-

917.85422

313.3

[M+NH4]+

936.89532

339.5

[M+K]+

957.82466

344.7

[M+H-H2O]+

901.85876

330.5

[M+HCOO]-

963.85970

318.1

[M+CH3COO]-

977.87535

324.5

[M+Na-2H]-

939.83617

307.0

[M]+

918.86095

332.4

[M]-

918.86205

332.4

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/i-14:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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