CID 116951

Einecs 275-042-8

Structural Information

Molecular Formula
C31H54O12S3Sn
SMILES
CCCC[Sn](SCCOC(=O)CCCCC(=O)OC)(SCCOC(=O)CCCCC(=O)OC)SCCOC(=O)CCCCC(=O)OC
InChI
InChI=1S/3C9H16O4S.C4H9.Sn/c3*1-12-8(10)4-2-3-5-9(11)13-6-7-14;1-3-4-2;/h3*14H,2-7H2,1H3;1,3-4H2,2H3;/q;;;;+3/p-3
InChIKey
RRIPBCHCSCNKKP-UHFFFAOYSA-K
Compound name
6-O-[2-[butyl-bis[2-(6-methoxy-6-oxohexanoyl)oxyethylsulfanyl]stannyl]sulfanylethyl] 1-O-methyl hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

834.17993 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.18721 310.6
[M+Na]+ 857.16915 310.3
[M-H]- 833.17265 302.3
[M+NH4]+ 852.21375 323.8
[M+K]+ 873.14309 314.5
[M+H-H2O]+ 817.17719 311.1
[M+HCOO]- 879.17813 307.1
[M+CH3COO]- 893.19378 273.1
[M+Na-2H]- 855.15460 290.7
[M]+ 834.17938 315.7
[M]- 834.18048 315.7
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.