CID 117749

1,3-isobenzofurandione, 5,5'-((1,1'-biphenyl)-4,4'-diylbis(oxy))bis-

Structural Information

Molecular Formula
C28H14O8
SMILES
C1=CC(=CC=C1C2=CC=C(C=C2)OC3=CC4=C(C=C3)C(=O)OC4=O)OC5=CC6=C(C=C5)C(=O)OC6=O
InChI
InChI=1S/C28H14O8/c29-25-21-11-9-19(13-23(21)27(31)35-25)33-17-5-1-15(2-6-17)16-3-7-18(8-4-16)34-20-10-12-22-24(14-20)28(32)36-26(22)30/h1-14H
InChIKey
XPPLXZKTJFEVNS-UHFFFAOYSA-N
Compound name
5-[4-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]phenoxy]-2-benzofuran-1,3-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

45
Patents

478.06888 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.07616 208.0
[M+Na]+ 501.05810 217.7
[M-H]- 477.06160 225.5
[M+NH4]+ 496.10270 217.5
[M+K]+ 517.03204 216.0
[M+H-H2O]+ 461.06614 199.8
[M+HCOO]- 523.06708 227.6
[M+CH3COO]- 537.08273 219.0
[M+Na-2H]- 499.04355 207.1
[M]+ 478.06833 215.3
[M]- 478.06943 215.3
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

patents stripe