CID 16218281

130727-51-4

Structural Information

Molecular Formula
C21H42O6S
SMILES
CC(=O)SCCCCCCCCCCCOCCOCCOCCOCCO
InChI
InChI=1S/C21H42O6S/c1-21(23)28-20-10-8-6-4-2-3-5-7-9-12-24-14-16-26-18-19-27-17-15-25-13-11-22/h22H,2-20H2,1H3
InChIKey
YIUDKVMGCQIRHR-UHFFFAOYSA-N
Compound name
S-[11-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]undecyl] ethanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.2702 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27748 206.8
[M+Na]+ 445.25942 210.7
[M+NH4]+ 440.30402 226.2
[M+K]+ 461.23336 202.7
[M-H]- 421.26292 202.7
[M+Na-2H]- 443.24487 203.6
[M]+ 422.26965 206.1
[M]- 422.27075 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.