PubChemLite - Tg(i-21:0/i-16:0/a-17:0)[rac] (C57H110O6)

Structural Information

Molecular Formula

SMILES

CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C

InChI

InChI=1S/C57H110O6/c1-7-53(6)45-39-33-27-21-16-18-23-29-35-41-47-56(59)62-50-54(63-57(60)48-42-36-30-24-17-15-20-26-32-38-44-52(4)5)49-61-55(58)46-40-34-28-22-14-12-10-8-9-11-13-19-25-31-37-43-51(2)3/h51-54H,7-50H2,1-6H3/t53?,54-/m0/s1

InChIKey

FXBKCDFAUWSUDU-IRYQEYNCSA-N

Compound name

[(2S)-3-(14-methylhexadecanoyloxy)-2-(14-methylpentadecanoyloxy)propyl] 19-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-21:0/i-16:0/a-17:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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