CID 163360414

926010-02-8

Structural Information

Molecular Formula
C28H54O6S2
SMILES
CCCCC(CC)COC(=O)CSC(C)OCCCCOC(C)SCC(=O)OCC(CC)CCCC
InChI
InChI=1S/C28H54O6S2/c1-7-11-15-25(9-3)19-33-27(29)21-35-23(5)31-17-13-14-18-32-24(6)36-22-28(30)34-20-26(10-4)16-12-8-2/h23-26H,7-22H2,1-6H3
InChIKey
KDXOYRRIHZWIRF-UHFFFAOYSA-N
Compound name
2-ethylhexyl 2-[1-[4-[1-[2-(2-ethylhexoxy)-2-oxoethyl]sulfanylethoxy]butoxy]ethylsulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.3362 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.34348 262.3
[M+Na]+ 573.32542 267.4
[M+NH4]+ 568.37002 267.6
[M+K]+ 589.29936 262.1
[M-H]- 549.32892 253.2
[M+Na-2H]- 571.31087 263.5
[M]+ 550.33565 261.3
[M]- 550.33675 261.3
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.