PubChemLite - Tg(a-21:0/i-12:0/i-24:0)[rac] (C60H116O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C

InChI

InChI=1S/C60H116O6/c1-7-56(6)48-42-36-29-25-21-17-14-15-19-23-27-31-38-44-50-59(62)65-53-57(66-60(63)51-45-39-33-32-35-41-47-55(4)5)52-64-58(61)49-43-37-30-26-22-18-13-11-9-8-10-12-16-20-24-28-34-40-46-54(2)3/h54-57H,7-53H2,1-6H3/t56?,57-/m1/s1

InChIKey

WOLVQPFNXHNSDL-PRGMGZSTSA-N

Compound name

[(2R)-3-(18-methylicosanoyloxy)-2-(10-methylundecanoyloxy)propyl] 22-methyltricosanoate

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-12:0/i-24:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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