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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C61H118O6/c1-6-8-9-10-11-12-13-14-15-16-17-18-21-24-27-30-36-41-46-51-59(62)65-54-58(67-61(64)53-48-43-38-33-32-35-40-45-50-57(5)7-2)55-66-60(63)52-47-42-37-31-28-25-22-19-20-23-26-29-34-39-44-49-56(3)4/h56-58H,6-55H2,1-5H3/t57?,58-/m0/s1

InChIKey

ISKCEMNZJQGZTQ-ISBVVKTBSA-N

Compound name

[(2S)-3-(19-methylicosanoyloxy)-2-(12-methyltetradecanoyloxy)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]+	947.90008	335.1
[M+Na]+	969.88202	338.3
[M-H]-	945.88552	318.3
[M+NH4]+	964.92662	345.2
[M+K]+	985.85596	350.9
[M+H-H2O]+	929.89006	336.1
[M+HCOO]-	991.89100	323.1
[M+CH3COO]-	1005.9067	329.2
[M+Na-2H]-	967.86747	312.1
[M]+	946.89225	338.5
[M]-	946.89335	338.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

947.90008

335.1

[M+Na]+

969.88202

338.3

[M-H]-

945.88552

318.3

[M+NH4]+

964.92662

345.2

[M+K]+

985.85596

350.9

[M+H-H2O]+

929.89006

336.1

[M+HCOO]-

991.89100

323.1

[M+CH3COO]-

1005.9067

329.2

[M+Na-2H]-

967.86747

312.1

[M]+

946.89225

338.5

[M]-

946.89335

338.5

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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