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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C57H110O6/c1-7-52(5)44-38-32-26-22-18-14-10-12-16-20-24-28-36-42-48-57(60)63-54(50-62-56(59)47-41-35-30-29-33-39-45-53(6)8-2)49-61-55(58)46-40-34-27-23-19-15-11-9-13-17-21-25-31-37-43-51(3)4/h51-54H,7-50H2,1-6H3/t52?,53?,54-/m0/s1

InChIKey

UGUCMLKCSXOGTO-OKTFGQEQSA-N

Compound name

[(2S)-1-(10-methyldodecanoyloxy)-3-(18-methylnonadecanoyloxy)propan-2-yl] 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	322.5
[M+Na]+	913.81948	326.8
[M-H]-	889.82298	308.7
[M+NH4]+	908.86408	334.2
[M+K]+	929.79342	338.4
[M+H-H2O]+	873.82752	324.4
[M+HCOO]-	935.82846	309.5
[M+CH3COO]-	949.84411	320.2
[M+Na-2H]-	911.80493	301.6
[M]+	890.82971	325.6
[M]-	890.83081	325.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

891.83754

322.5

[M+Na]+

913.81948

326.8

[M-H]-

889.82298

308.7

[M+NH4]+

908.86408

334.2

[M+K]+

929.79342

338.4

[M+H-H2O]+

873.82752

324.4

[M+HCOO]-

935.82846

309.5

[M+CH3COO]-

949.84411

320.2

[M+Na-2H]-

911.80493

301.6

[M]+

890.82971

325.6

[M]-

890.83081

325.6

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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