CID 16684161

10039-33-5

Structural Information

Molecular Formula
C40H72O8Sn
SMILES
CCCCCCCC[Sn](OC(=O)/C=C/C(=O)OCC(CCCC)CC)(OC(=O)/C=C/C(=O)OCC(CCCC)CC)CCCCCCCC
InChI
InChI=1S/2C12H20O4.2C8H17.Sn/c2*1-3-5-6-10(4-2)9-16-12(15)8-7-11(13)14;2*1-3-5-7-8-6-4-2;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);2*1,3-8H2,2H3;/q;;;;+2/p-2/b2*8-7+;;;
InChIKey
LUHRVCWDUSUHMP-FTHVFMQUSA-L
Compound name
4-O-[[(E)-4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxy-dioctylstannyl] 1-O-(2-ethylhexyl) (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

346
Patents

800.4249 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.43218 277.3
[M+Na]+ 823.41412 278.1
[M+NH4]+ 818.45872 283.5
[M+K]+ 839.38806 279.5
[M-H]- 799.41762 269.2
[M+Na-2H]- 821.39957 277.1
[M]+ 800.42435 276.2
[M]- 800.42545 276.2
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