CID 16684318

68133-04-0

Structural Information

Molecular Formula
C58H88O12Sn2
SMILES
CCCCCCCC[Sn](OC(=O)/C=C\C(=O)O[Sn](OC(=O)/C=C\C(=O)OCC1=CC=CC=C1)(CCCCCCCC)CCCCCCCC)(OC(=O)/C=C\C(=O)OCC2=CC=CC=C2)CCCCCCCC
InChI
InChI=1S/2C11H10O4.4C8H17.C4H4O4.2Sn/c2*12-10(13)6-7-11(14)15-8-9-4-2-1-3-5-9;4*1-3-5-7-8-6-4-2;5-3(6)1-2-4(7)8;;/h2*1-7H,8H2,(H,12,13);4*1,3-8H2,2H3;1-2H,(H,5,6)(H,7,8);;/q;;;;;;;2*+2/p-4/b2*7-6-;;;;;2-1-;;
InChIKey
NUSQJGCEUADMON-QQUZTSPOSA-J
Compound name
1-O-benzyl 4-O-[[(Z)-4-[dioctyl-[(Z)-4-oxo-4-phenylmethoxybut-2-enoyl]oxystannyl]oxy-4-oxobut-2-enoyl]oxy-dioctylstannyl] (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

1216.432 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1217.4393 329.4
[M+Na]+ 1239.4212 338.8
[M-H]- 1215.4247 329.6
[M+NH4]+ 1234.4658 350.7
[M+K]+ 1255.3952 342.7
[M+H-H2O]+ 1199.4293 331.7
[M+HCOO]- 1261.4302 335.1
[M+CH3COO]- 1275.4459 330.5
[M+Na-2H]- 1237.4067 310.6
[M]+ 1216.4315 333.9
[M]- 1216.4325 333.9
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