CID 94370

Dtxsid7029748

Structural Information

Molecular Formula
C38H74O6S3Sn
SMILES
CCCCCCCC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChI
InChI=1S/3C10H20O2S.C8H17.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;1-3-5-7-8-6-4-2;/h3*9,13H,3-8H2,1-2H3;1,3-8H2,2H3;/q;;;;+3/p-3
InChIKey
GNJDFZSTSXEBCH-UHFFFAOYSA-K
Compound name
6-methylheptyl 2-[bis[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]-octylstannyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

842.36694 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.37422 317.2
[M+Na]+ 865.35616 317.2
[M-H]- 841.35966 300.8
[M+NH4]+ 860.40076 325.3
[M+K]+ 881.33010 325.9
[M+H-H2O]+ 825.36420 316.3
[M+HCOO]- 887.36514 309.4
[M+CH3COO]- 901.38079 284.6
[M+Na-2H]- 863.34161 295.9
[M]+ 842.36639 320.6
[M]- 842.36749 320.6
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