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 356.3
[M+Na]+ 1211.4039 360.5
[M-H]- 1187.4074 348.5
[M+NH4]+ 1206.4485 375.0
[M+K]+ 1227.3779 365.5
[M+H-H2O]+ 1171.4120 360.6
[M+HCOO]- 1233.4129 352.9
[M+CH3COO]- 1247.4286 331.7
[M+Na-2H]- 1209.3894 334.7
[M]+ 1188.4142 364.7
[M]- 1188.4152 364.7
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.