CID 139596826

Ns00060642

Structural Information

Molecular Formula
C54H94O12Sn
SMILES
CCCCCCCCCCCC[Sn](OC(=O)/C=C\C(=O)OCCCCCCCCCC)(OC(=O)/C=C\C(=O)OCCCCCCCCCC)OC(=O)C=CC(=O)OCCCCCCCCCC
InChI
InChI=1S/3C14H24O4.C12H25.Sn/c3*1-2-3-4-5-6-7-8-9-12-18-14(17)11-10-13(15)16;1-3-5-7-9-11-12-10-8-6-4-2;/h3*10-11H,2-9,12H2,1H3,(H,15,16);1,3-12H2,2H3;/q;;;;+3/p-3/b2*11-10-;;;
InChIKey
QSUBVUMZLBDTOI-YFQJWWFYSA-K
Compound name
4-O-[bis[[(Z)-4-decoxy-4-oxobut-2-enoyl]oxy]-dodecylstannyl] 1-O-decyl but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.5768 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.584076 342.6
[M+Na]+ 1077.566018 347.2
[M-H]- 1053.569524 339.1
[M+NH4]+ 1072.610623 361.1
[M+K]+ 1093.539958 355.5
[M+H-H2O]+ 1037.574060 343.1
[M+HCOO]- 1099.575001 337.5
[M+CH3COO]- 1113.590651 320.3
[M+Na-2H]- 1075.551466 320.7
[M]+ 1054.57625142 347.5
[M]- 1054.57734858 347.5
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.