CID 44145400

2-butenoic acid, 4,4'-(((isooctyloxy)stibylene)bis(oxy))bis(4-oxo-, diisooctyl ester, (2z,2'z)-

Structural Information

Molecular Formula
C32H55O9Sb
SMILES
CC(CCCCCOC(=O)/C=C\C(=O)O[Sb](OC(=O)/C=C\C(=O)OCCCCCC(C)C)OCCCCCC(C)C)C
InChI
InChI=1S/2C12H20O4.C8H17O.Sb/c2*1-10(2)6-4-3-5-9-16-12(15)8-7-11(13)14;1-8(2)6-4-3-5-7-9;/h2*7-8,10H,3-6,9H2,1-2H3,(H,13,14);8H,3-7H2,1-2H3;/q;;-1;+3/p-2/b2*8-7-;;
InChIKey
AMONIFHCRCRCNL-ZJCTYWPYSA-L
Compound name
4-O-[6-methylheptoxy-[(Z)-4-(6-methylheptoxy)-4-oxobut-2-enoyl]oxystibanyl] 1-O-(6-methylheptyl) (Z)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.2884 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.29568 270.7
[M+Na]+ 727.27762 279.9
[M-H]- 703.28112 271.4
[M+NH4]+ 722.32222 287.9
[M+K]+ 743.25156 280.9
[M+H-H2O]+ 687.28566 275.6
[M+HCOO]- 749.28660 266.5
[M+CH3COO]- 763.30225 264.4
[M+Na-2H]- 725.26307 257.9
[M]+ 704.28785 270.2
[M]- 704.28895 270.2
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

No patent data available for this compound.