CID 16684162

2-butenedioic acid (2z)-, 1,1'-(butoxystibylene) 4,4'-dibutyl ester

Structural Information

Molecular Formula
C20H31O9Sb
SMILES
CCCCOC(=O)/C=C/C(=O)O[Sb](OC(=O)/C=C/C(=O)OCCCC)OCCCC
InChI
InChI=1S/2C8H12O4.C4H9O.Sb/c2*1-2-3-6-12-8(11)5-4-7(9)10;1-2-3-4-5;/h2*4-5H,2-3,6H2,1H3,(H,9,10);2-4H2,1H3;/q;;-1;+3/p-2/b2*5-4+;;
InChIKey
VGHGMAXGWJHHEH-IETIOSNCSA-L
Compound name
4-O-[butoxy-[(E)-4-butoxy-4-oxobut-2-enoyl]oxystibanyl] 1-O-butyl (E)-but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.10065 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.107926 230.2
[M+Na]+ 559.089868 240.0
[M-H]- 535.093374 231.0
[M+NH4]+ 554.134473 243.0
[M+K]+ 575.063808 234.4
[M+H-H2O]+ 519.097910 234.8
[M+HCOO]- 581.098851 238.0
[M+CH3COO]- 595.114501 228.8
[M+Na-2H]- 557.075316 220.6
[M]+ 536.10010142 229.1
[M]- 536.10119858 229.1
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.