CID 98158

Einecs 263-646-4

Structural Information

Molecular Formula
C28H26O6
SMILES
CCCC(=O)OC1=CC=C(C=C1)C2(C3=CC=CC=C3C(=O)O2)C4=CC=C(C=C4)OC(=O)CCC
InChI
InChI=1S/C28H26O6/c1-3-7-25(29)32-21-15-11-19(12-16-21)28(24-10-6-5-9-23(24)27(31)34-28)20-13-17-22(18-14-20)33-26(30)8-4-2/h5-6,9-18H,3-4,7-8H2,1-2H3
InChIKey
JKODXQNSKLMPQT-UHFFFAOYSA-N
Compound name
[4-[1-(4-butanoyloxyphenyl)-3-oxo-2-benzofuran-1-yl]phenyl] butanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

42
Patents

458.17294 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.18022 212.5
[M+Na]+ 481.16216 218.6
[M-H]- 457.16566 223.6
[M+NH4]+ 476.20676 223.7
[M+K]+ 497.13610 215.8
[M+H-H2O]+ 441.17020 203.1
[M+HCOO]- 503.17114 231.0
[M+CH3COO]- 517.18679 232.5
[M+Na-2H]- 479.14761 211.7
[M]+ 458.17239 219.1
[M]- 458.17349 219.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe