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 258.4
[M+Na]+ 573.32542 261.7
[M-H]- 549.32892 245.6
[M+NH4]+ 568.37002 265.8
[M+K]+ 589.29936 263.9
[M+H-H2O]+ 533.33346 261.1
[M+HCOO]- 595.33440 254.7
[M+CH3COO]- 609.35005 251.3
[M+Na-2H]- 571.31087 243.5
[M]+ 550.33565 262.1
[M]- 550.33675 262.1
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.