CID 171991

Einecs 267-734-3

Structural Information

Molecular Formula
C55H78O12S3Sn
SMILES
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCS[Sn](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.CH3.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;;/h3*5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3;1H3;/q;;;;+3/p-3
InChIKey
PPDFSAKFYMCQET-UHFFFAOYSA-K
Compound name
2-O-[2-[methyl-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

1146.3678 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1147.3751 344.1
[M+Na]+ 1169.3570 348.3
[M+NH4]+ 1164.4016 350.8
[M+K]+ 1185.3310 345.4
[M-H]- 1145.3605 337.9
[M+Na-2H]- 1167.3425 340.6
[M]+ 1146.3673 345.1
[M]- 1146.3683 345.1
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.