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]+ 537.10793 230.2
[M+Na]+ 559.08987 240.0
[M-H]- 535.09337 231.0
[M+NH4]+ 554.13447 243.0
[M+K]+ 575.06381 234.4
[M+H-H2O]+ 519.09791 234.8
[M+HCOO]- 581.09885 238.0
[M+CH3COO]- 595.11450 228.8
[M+Na-2H]- 557.07532 220.6
[M]+ 536.10010 229.1
[M]- 536.10120 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.