2,2-bis[[3-(dodecylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(dodecylthio)propionate] (C65H124O8S4)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCCCCCC)(COC(=O)CCSCCCCCCCCCCCC)COC(=O)CCSCCCCCCCCCCCC

InChI

InChI=1S/C65H124O8S4/c1-5-9-13-17-21-25-29-33-37-41-49-74-53-45-61(66)70-57-65(58-71-62(67)46-54-75-50-42-38-34-30-26-22-18-14-10-6-2,59-72-63(68)47-55-76-51-43-39-35-31-27-23-19-15-11-7-3)60-73-64(69)48-56-77-52-44-40-36-32-28-24-20-16-12-8-4/h5-60H2,1-4H3

InChIKey

VSVVZZQIUJXYQA-UHFFFAOYSA-N

Compound name

[3-(3-dodecylsulfanylpropanoyloxy)-2,2-bis(3-dodecylsulfanylpropanoyloxymethyl)propyl] 3-dodecylsulfanylpropanoate

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]+	1161.825176	383.7
[M+Na]+	1183.807118	376.2
[M-H]-	1159.810624	355.6
[M+NH4]+	1178.851723	388.7
[M+K]+	1199.781058	393.3
[M+H-H2O]+	1143.815160	379.9
[M+HCOO]-	1205.816101	371.7
[M+CH3COO]-	1219.831751	338.2
[M+Na-2H]-	1181.792566	353.6
[M]+	1160.81735142	393.3
[M]-	1160.81844858	393.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1161.825176

383.7

[M+Na]+

1183.807118

376.2

[M-H]-

1159.810624

355.6

[M+NH4]+

1178.851723

388.7

[M+K]+

1199.781058

393.3

[M+H-H2O]+

1143.815160

379.9

[M+HCOO]-

1205.816101

371.7

[M+CH3COO]-

1219.831751

338.2

[M+Na-2H]-

1181.792566

353.6

[M]+

1160.81735142

393.3

[M]-

1160.81844858

393.3

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

2,2-bis[[3-(dodecylthio)-1-oxopropoxy]methyl]propane-1,3-diyl bis[3-(dodecylthio)propionate]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe