PubChemLite - Tg(a-21:0/i-21:0/a-15:0)[rac] (C60H116O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H116O6/c1-7-55(5)47-41-35-29-23-19-15-12-13-16-20-24-31-37-43-49-58(61)64-52-57(53-65-59(62)50-44-38-32-27-26-30-36-42-48-56(6)8-2)66-60(63)51-45-39-33-25-21-17-11-9-10-14-18-22-28-34-40-46-54(3)4/h54-57H,7-53H2,1-6H3/t55?,56?,57-/m0/s1

InChIKey

BORDDUCHQHPKGR-WOBUZJGQSA-N

Compound name

[(2S)-2-(19-methylicosanoyloxy)-3-(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]+	933.88448	331.2
[M+Na]+	955.86642	335.1
[M-H]-	931.86992	316.3
[M+NH4]+	950.91102	342.9
[M+K]+	971.84036	347.8
[M+H-H2O]+	915.87446	332.9
[M+HCOO]-	977.87540	317.2
[M+CH3COO]-	991.89105	327.3
[M+Na-2H]-	953.85187	309.3
[M]+	932.87665	334.7
[M]-	932.87775	334.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.88448

331.2

[M+Na]+

955.86642

335.1

[M-H]-

931.86992

316.3

[M+NH4]+

950.91102

342.9

[M+K]+

971.84036

347.8

[M+H-H2O]+

915.87446

332.9

[M+HCOO]-

977.87540

317.2

[M+CH3COO]-

991.89105

327.3

[M+Na-2H]-

953.85187

309.3

[M]+

932.87665

334.7

[M]-

932.87775

334.7

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/i-21:0/a-15:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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