CID 113194

63438-80-2

Structural Information

Molecular Formula
C37H70O8S3Sn
SMILES
CCCCOC(=O)CC[Sn](SCC(=O)OCCCCCC(C)C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChI
InChI=1S/3C10H20O2S.C7H13O2.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;1-3-5-6-9-7(8)4-2;/h3*9,13H,3-8H2,1-2H3;2-6H2,1H3;/q;;;;+3/p-3
InChIKey
NAXJREFTBAJZEM-UHFFFAOYSA-K
Compound name
butyl 3-tris[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl]stannylpropanoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

1
Patents

858.3255 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.332776 318.4
[M+Na]+ 881.314718 318.5
[M-H]- 857.318224 305.6
[M+NH4]+ 876.359323 329.7
[M+K]+ 897.288658 326.8
[M+H-H2O]+ 841.322760 318.4
[M+HCOO]- 903.323701 309.3
[M+CH3COO]- 917.339351 284.5
[M+Na-2H]- 879.300166 297.7
[M]+ 858.32495142 322.5
[M]- 858.32604858 322.5
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