PubChemLite - 70942-42-6 (C49H92O8S4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC

InChI

InChI=1S/C49H92O8S4/c1-5-9-13-17-21-25-33-58-37-29-45(50)54-41-49(42-55-46(51)30-38-59-34-26-22-18-14-10-6-2,43-56-47(52)31-39-60-35-27-23-19-15-11-7-3)44-57-48(53)32-40-61-36-28-24-20-16-12-8-4/h5-44H2,1-4H3

InChIKey

RKRWNUJRTRJCND-UHFFFAOYSA-N

Compound name

[3-(3-octylsulfanylpropanoyloxy)-2,2-bis(3-octylsulfanylpropanoyloxymethyl)propyl] 3-octylsulfanylpropanoate

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]+	937.57478	338.2
[M+Na]+	959.55672	332.8
[M-H]-	935.56022	315.0
[M+NH4]+	954.60132	343.0
[M+K]+	975.53066	344.4
[M+H-H2O]+	919.56476	335.6
[M+HCOO]-	981.56570	331.2
[M+CH3COO]-	995.58135	305.4
[M+Na-2H]-	957.54217	313.3
[M]+	936.56695	345.7
[M]-	936.56805	345.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

937.57478

338.2

[M+Na]+

959.55672

332.8

[M-H]-

935.56022

315.0

[M+NH4]+

954.60132

343.0

[M+K]+

975.53066

344.4

[M+H-H2O]+

919.56476

335.6

[M+HCOO]-

981.56570

331.2

[M+CH3COO]-

995.58135

305.4

[M+Na-2H]-

957.54217

313.3

[M]+

936.56695

345.7

[M]-

936.56805

345.7

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

70942-42-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe