CID 9577746

Einecs 273-030-7

Structural Information

Molecular Formula
C44H68O8S2Sn
SMILES
CCCC[Sn](CCCC)(SCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C)SCCOC(=O)C2=CC=CC=C2C(=O)OCCCCCC(C)C
InChI
InChI=1S/2C18H26O4S.2C4H9.Sn/c2*1-14(2)8-4-3-7-11-21-17(19)15-9-5-6-10-16(15)18(20)22-12-13-23;2*1-3-4-2;/h2*5-6,9-10,14,23H,3-4,7-8,11-13H2,1-2H3;2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKey
VYFVDXRIJXGGEQ-UHFFFAOYSA-L
Compound name
2-O-[2-[dibutyl-[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

908.33777 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.34505 303.3
[M+Na]+ 931.32699 309.2
[M-H]- 907.33049 293.6
[M+NH4]+ 926.37159 315.8
[M+K]+ 947.30093 311.3
[M+H-H2O]+ 891.33503 306.1
[M+HCOO]- 953.33597 307.0
[M+CH3COO]- 967.35162 296.0
[M+Na-2H]- 929.31244 284.9
[M]+ 908.33722 306.6
[M]- 908.33832 306.6
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

No patent data available for this compound.