PubChemLite - Tg(20:0/i-13:0/a-21:0) (C57H110O6)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCC(C)C

InChI

InChI=1S/C57H110O6/c1-6-8-9-10-11-12-13-14-15-16-17-21-24-27-32-37-42-47-55(58)61-50-54(63-57(60)49-44-39-34-29-30-35-40-45-52(3)4)51-62-56(59)48-43-38-33-28-25-22-19-18-20-23-26-31-36-41-46-53(5)7-2/h52-54H,6-51H2,1-5H3/t53?,54-/m0/s1

InChIKey

MTHDDWQLKQSOMW-IRYQEYNCSA-N

Compound name

[(2S)-3-icosanoyloxy-2-(11-methyldodecanoyloxy)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]+	891.83754	323.5
[M+Na]+	913.81948	327.3
[M-H]-	889.82298	308.1
[M+NH4]+	908.86408	333.6
[M+K]+	929.79342	338.4
[M+H-H2O]+	873.82752	324.9
[M+HCOO]-	935.82846	312.9
[M+CH3COO]-	949.84411	319.7
[M+Na-2H]-	911.80493	301.9
[M]+	890.82971	326.3
[M]-	890.83081	326.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.83754

323.5

[M+Na]+

913.81948

327.3

[M-H]-

889.82298

308.1

[M+NH4]+

908.86408

333.6

[M+K]+

929.79342

338.4

[M+H-H2O]+

873.82752

324.9

[M+HCOO]-

935.82846

312.9

[M+CH3COO]-

949.84411

319.7

[M+Na-2H]-

911.80493

301.9

[M]+

890.82971

326.3

[M]-

890.83081

326.3

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

Tg(20:0/i-13:0/a-21:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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