CID 14029260

26401-97-8

Structural Information

Molecular Formula
C36H72O4S2Sn
SMILES
CCCCCCCC[Sn](CCCCCCCC)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C
InChI
InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;2*1-3-5-7-8-6-4-2;/h2*9,13H,3-8H2,1-2H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKey
HLRRSFOQAFMOTJ-UHFFFAOYSA-L
Compound name
6-methylheptyl 2-[[2-(6-methylheptoxy)-2-oxoethyl]sulfanyl-dioctylstannyl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

818
Patents

752.3894 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.396676 300.4
[M+Na]+ 775.378618 302.4
[M-H]- 751.382124 282.7
[M+NH4]+ 770.423223 305.0
[M+K]+ 791.352558 308.8
[M+H-H2O]+ 735.386660 298.6
[M+HCOO]- 797.387601 298.4
[M+CH3COO]- 811.403251 274.9
[M+Na-2H]- 773.364066 279.8
[M]+ 752.38885142 302.0
[M]- 752.38994858 302.0
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

patents stripe