CID 9576211

65308-00-1

Structural Information

Molecular Formula
C42H82O8S4Sn2
SMILES
CCCC[Sn](CCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCOC(=O)CS[Sn](CCCC)(CCCC)SCC(=O)OCCCCCC(C)C
InChI
InChI=1S/2C10H20O2S.C6H10O4S2.4C4H9.2Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;7-5(3-11)9-1-2-10-6(8)4-12;4*1-3-4-2;;/h2*9,13H,3-8H2,1-2H3;11-12H,1-4H2;4*1,3-4H2,2H3;;/q;;;;;;;2*+2/p-4
InChIKey
MSRMZNJBZBNJRZ-UHFFFAOYSA-J
Compound name
6-methylheptyl 2-[dibutyl-[2-[2-[2-[dibutyl-[2-(6-methylheptoxy)-2-oxoethyl]sulfanylstannyl]sulfanylacetyl]oxyethoxy]-2-oxoethyl]sulfanylstannyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1082.2937 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1083.3010 351.0
[M+Na]+ 1105.2829 347.8
[M-H]- 1081.2864 334.6
[M+NH4]+ 1100.3275 361.1
[M+K]+ 1121.2569 360.2
[M+H-H2O]+ 1065.2910 347.8
[M+HCOO]- 1127.2919 341.7
[M+CH3COO]- 1141.3076 301.8
[M+Na-2H]- 1103.2684 326.6
[M]+ 1082.2932 355.5
[M]- 1082.2942 355.5
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

No patent data available for this compound.