CID 106573

68092-48-8

Structural Information

Molecular Formula
C41H76O8S4
SMILES
CCCCCCSCCC(=O)OCC(COC(=O)CCSCCCCCC)(COC(=O)CCSCCCCCC)COC(=O)CCSCCCCCC
InChI
InChI=1S/C41H76O8S4/c1-5-9-13-17-25-50-29-21-37(42)46-33-41(34-47-38(43)22-30-51-26-18-14-10-6-2,35-48-39(44)23-31-52-27-19-15-11-7-3)36-49-40(45)24-32-53-28-20-16-12-8-4/h5-36H2,1-4H3
InChIKey
CNIAMBARISEYEW-UHFFFAOYSA-N
Compound name
[3-(3-hexylsulfanylpropanoyloxy)-2,2-bis(3-hexylsulfanylpropanoyloxymethyl)propyl] 3-hexylsulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

824.4423 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.44958 317.8
[M+Na]+ 847.43152 326.1
[M+NH4]+ 842.47612 323.2
[M+K]+ 863.40546 318.9
[M-H]- 823.43502 305.9
[M+Na-2H]- 845.41697 315.1
[M]+ 824.44175 317.4
[M]- 824.44285 317.4
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