PubChemLite - Tg(i-20:0/a-15:0/a-21:0) (C59H114O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C59H114O6/c1-7-54(5)46-40-34-28-22-18-14-10-12-16-20-24-31-37-43-49-58(61)64-52-56(65-59(62)50-44-38-32-26-25-29-35-41-47-55(6)8-2)51-63-57(60)48-42-36-30-23-19-15-11-9-13-17-21-27-33-39-45-53(3)4/h53-56H,7-52H2,1-6H3/t54?,55?,56-/m0/s1

InChIKey

HMTXCZZVYRRKDS-GOUNWNKQSA-N

Compound name

[(2S)-3-(18-methylnonadecanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 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]+	919.86878	328.3
[M+Na]+	941.85072	332.3
[M-H]-	917.85422	313.8
[M+NH4]+	936.89532	340.1
[M+K]+	957.82466	344.7
[M+H-H2O]+	901.85876	330.1
[M+HCOO]-	963.85970	314.7
[M+CH3COO]-	977.87535	324.9
[M+Na-2H]-	939.83617	306.7
[M]+	918.86095	331.7
[M]-	918.86205	331.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

919.86878

328.3

[M+Na]+

941.85072

332.3

[M-H]-

917.85422

313.8

[M+NH4]+

936.89532

340.1

[M+K]+

957.82466

344.7

[M+H-H2O]+

901.85876

330.1

[M+HCOO]-

963.85970

314.7

[M+CH3COO]-

977.87535

324.9

[M+Na-2H]-

939.83617

306.7

[M]+

918.86095

331.7

[M]-

918.86205

331.7

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

Tg(i-20:0/a-15:0/a-21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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