CID 166158

70942-42-6

Structural Information

Molecular Formula
C49H92O8S4
SMILES
CCCCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCCCC)(COC(=O)CCSCCCCCCCC)COC(=O)CCSCCCCCCCC
InChI
InChI=1S/C49H92O8S4/c1-5-9-13-17-21-25-33-58-37-29-45(50)54-41-49(42-55-46(51)30-38-59-34-26-22-18-14-10-6-2,43-56-47(52)31-39-60-35-27-23-19-15-11-7-3)44-57-48(53)32-40-61-36-28-24-20-16-12-8-4/h5-44H2,1-4H3
InChIKey
RKRWNUJRTRJCND-UHFFFAOYSA-N
Compound name
[3-(3-octylsulfanylpropanoyloxy)-2,2-bis(3-octylsulfanylpropanoyloxymethyl)propyl] 3-octylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

936.5675 Da
Monoisotopic Mass

15.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.57478 339.9
[M+Na]+ 959.55672 347.5
[M+NH4]+ 954.60132 345.0
[M+K]+ 975.53066 341.5
[M-H]- 935.56022 325.7
[M+Na-2H]- 957.54217 335.0
[M]+ 936.56695 339.0
[M]- 936.56805 339.0
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

patents stripe