PubChemLite - Tg(a-21:0/a-15:0/i-22:0)[rac] (C61H118O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H118O6/c1-7-56(5)48-42-36-30-24-20-16-13-14-18-22-26-33-39-45-51-60(63)66-54-58(67-61(64)52-46-40-34-28-27-31-37-43-49-57(6)8-2)53-65-59(62)50-44-38-32-25-21-17-12-10-9-11-15-19-23-29-35-41-47-55(3)4/h55-58H,7-54H2,1-6H3/t56?,57?,58-/m1/s1

InChIKey

UZLYMZDHBWDMFR-BJGYFOKHSA-N

Compound name

[(2R)-3-(18-methylicosanoyloxy)-2-(12-methyltetradecanoyloxy)propyl] 20-methylhenicosanoate

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]+	947.90008	334.0
[M+Na]+	969.88202	337.8
[M-H]-	945.88552	318.8
[M+NH4]+	964.92662	345.8
[M+K]+	985.85596	350.9
[M+H-H2O]+	929.89006	335.7
[M+HCOO]-	991.89100	319.7
[M+CH3COO]-	1005.9067	329.6
[M+Na-2H]-	967.86747	311.8
[M]+	946.89225	337.8
[M]-	946.89335	337.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

947.90008

334.0

[M+Na]+

969.88202

337.8

[M-H]-

945.88552

318.8

[M+NH4]+

964.92662

345.8

[M+K]+

985.85596

350.9

[M+H-H2O]+

929.89006

335.7

[M+HCOO]-

991.89100

319.7

[M+CH3COO]-

1005.9067

329.6

[M+Na-2H]-

967.86747

311.8

[M]+

946.89225

337.8

[M]-

946.89335

337.8

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/a-15:0/i-22:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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