CID 20524922

Schembl3095142

Structural Information

Molecular Formula

C₂₀H₄₀O₅S

SMILES

CCCCCCCCCCCCSCCC(=O)OCC(CO)(CO)CO

InChI

InChI=1S/C20H40O5S/c1-2-3-4-5-6-7-8-9-10-11-13-26-14-12-19(24)25-18-20(15-21,16-22)17-23/h21-23H,2-18H2,1H3

InChIKey

LEPJXJNTQBVMHL-UHFFFAOYSA-N

Compound name

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 3-dodecylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 392.25964 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

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]+	393.266916	201.4
[M+Na]+	415.248858	201.0
[M-H]-	391.252364	194.7
[M+NH4]+	410.293463	211.0
[M+K]+	431.222798	196.2
[M+H-H2O]+	375.256900	194.4
[M+HCOO]-	437.257841	209.5
[M+CH3COO]-	451.273491	214.4
[M+Na-2H]-	413.234306	197.1
[M]+	392.25909142	209.4
[M]-	392.26018858	209.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe