CID 172014

Einecs 267-831-0

Structural Information

Molecular Formula
C58H84O12S3Sn
SMILES
CCCC[Sn](SCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C)(SCCOC(=O)C2=CC=CC=C2C(=O)OCCCCCC(C)C)SCCOC(=O)C3=CC=CC=C3C(=O)OCCCCCC(C)C
InChI
InChI=1S/3C18H26O4S.C4H9.Sn/c3*1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23;1-3-4-2;/h3*5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3;1,3-4H2,2H3;/q;;;;+3/p-3
InChIKey
HODHHAQCJRHREX-UHFFFAOYSA-K
Compound name
2-O-[2-[butyl-bis[2-[2-(6-methylheptoxycarbonyl)benzoyl]oxyethylsulfanyl]stannyl]sulfanylethyl] 1-O-(6-methylheptyl) benzene-1,2-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1188.4147 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1189.4220 352.2
[M+Na]+ 1211.4039 356.2
[M+NH4]+ 1206.4485 358.8
[M+K]+ 1227.3779 353.8
[M-H]- 1187.4074 345.2
[M+Na-2H]- 1209.3894 348.0
[M]+ 1188.4142 353.1
[M]- 1188.4152 353.1
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.