PubChemLite - Tg(a-21:0/i-12:0/i-22:0)[rac] (C58H112O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C58H112O6/c1-7-54(6)46-40-34-27-23-19-15-12-13-17-21-25-29-36-42-48-57(60)63-51-55(64-58(61)49-43-37-31-30-33-39-45-53(4)5)50-62-56(59)47-41-35-28-24-20-16-11-9-8-10-14-18-22-26-32-38-44-52(2)3/h52-55H,7-51H2,1-6H3/t54?,55-/m1/s1

InChIKey

UJJHTKKWKKOSMW-YAYDSLFLSA-N

Compound name

[(2R)-3-(18-methylicosanoyloxy)-2-(10-methylundecanoyloxy)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]+	905.85318	325.4
[M+Na]+	927.83512	329.6
[M-H]-	903.83862	311.2
[M+NH4]+	922.87972	337.1
[M+K]+	943.80906	341.6
[M+H-H2O]+	887.84316	327.3
[M+HCOO]-	949.84410	312.1
[M+CH3COO]-	963.85975	322.6
[M+Na-2H]-	925.82057	304.2
[M]+	904.84535	328.7
[M]-	904.84645	328.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

905.85318

325.4

[M+Na]+

927.83512

329.6

[M-H]-

903.83862

311.2

[M+NH4]+

922.87972

337.1

[M+K]+

943.80906

341.6

[M+H-H2O]+

887.84316

327.3

[M+HCOO]-

949.84410

312.1

[M+CH3COO]-

963.85975

322.6

[M+Na-2H]-

925.82057

304.2

[M]+

904.84535

328.7

[M]-

904.84645

328.7

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/i-12:0/i-22:0)[rac]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe