PubChemLite - Dipentaerythritol hexaisooctanoate (C50H94O10)

Structural Information

Molecular Formula

SMILES

CC(C)CCCCCOCC(COCC(C)(COC(=O)CCCCC(C)C)COC(=O)CCCCC(C)C)(COC(=O)CCCCC(C)C)COC(=O)CCCCC(C)C

InChI

InChI=1S/C50H94O10/c1-40(2)23-13-12-22-32-55-36-50(38-59-47(53)30-20-16-26-43(7)8,39-60-48(54)31-21-17-27-44(9)10)37-56-33-49(11,34-57-45(51)28-18-14-24-41(3)4)35-58-46(52)29-19-15-25-42(5)6/h40-44H,12-39H2,1-11H3

InChIKey

JUBIFMWZLINJMF-UHFFFAOYSA-N

Compound name

[2-[[2,2-bis(6-methylheptanoyloxymethyl)-3-(6-methylheptoxy)propoxy]methyl]-2-methyl-3-(6-methylheptanoyloxy)propyl] 6-methylheptanoate

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]+	855.69198	303.2
[M+Na]+	877.67392	307.4
[M-H]-	853.67742	303.1
[M+NH4]+	872.71852	324.2
[M+K]+	893.64786	319.3
[M+H-H2O]+	837.68196	304.0
[M+HCOO]-	899.68290	290.0
[M+CH3COO]-	913.69855	309.1
[M+Na-2H]-	875.65937	286.3
[M]+	854.68415	312.6
[M]-	854.68525	312.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

855.69198

303.2

[M+Na]+

877.67392

307.4

[M-H]-

853.67742

303.1

[M+NH4]+

872.71852

324.2

[M+K]+

893.64786

319.3

[M+H-H2O]+

837.68196

304.0

[M+HCOO]-

899.68290

290.0

[M+CH3COO]-

913.69855

309.1

[M+Na-2H]-

875.65937

286.3

[M]+

854.68415

312.6

[M]-

854.68525

312.6

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

Dipentaerythritol hexaisooctanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe