PubChemLite - Tg(a-21:0/i-14:0/22:0)[rac] (C60H116O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C60H116O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-23-26-29-35-40-45-50-58(61)64-53-57(66-60(63)52-47-42-37-32-31-33-38-43-48-55(3)4)54-65-59(62)51-46-41-36-30-27-24-21-20-22-25-28-34-39-44-49-56(5)7-2/h55-57H,6-54H2,1-5H3/t56?,57-/m1/s1

InChIKey

BFWWWHNZPQSJRP-PRGMGZSTSA-N

Compound name

[(2R)-3-(18-methylicosanoyloxy)-2-(12-methyltridecanoyloxy)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]+	933.88448	332.2
[M+Na]+	955.86642	335.6
[M-H]-	931.86992	315.8
[M+NH4]+	950.91102	342.4
[M+K]+	971.84036	347.8
[M+H-H2O]+	915.87446	333.3
[M+HCOO]-	977.87540	320.6
[M+CH3COO]-	991.89105	326.9
[M+Na-2H]-	953.85187	309.6
[M]+	932.87665	335.4
[M]-	932.87775	335.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

933.88448

332.2

[M+Na]+

955.86642

335.6

[M-H]-

931.86992

315.8

[M+NH4]+

950.91102

342.4

[M+K]+

971.84036

347.8

[M+H-H2O]+

915.87446

333.3

[M+HCOO]-

977.87540

320.6

[M+CH3COO]-

991.89105

326.9

[M+Na-2H]-

953.85187

309.6

[M]+

932.87665

335.4

[M]-

932.87775

335.4

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/i-14:0/22:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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