CID 510733

2,4-dioxo-4-[3-[(4-phenylphenyl)methoxy]phenyl]butanoic acid

Structural Information

Molecular Formula
C23H18O5
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)COC3=CC=CC(=C3)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C23H18O5/c24-21(14-22(25)23(26)27)19-7-4-8-20(13-19)28-15-16-9-11-18(12-10-16)17-5-2-1-3-6-17/h1-13H,14-15H2,(H,26,27)
InChIKey
VGGJWOZBQDWHFE-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[3-[(4-phenylphenyl)methoxy]phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.11542 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.12270 187.7
[M+Na]+ 397.10464 192.2
[M-H]- 373.10814 195.5
[M+NH4]+ 392.14924 197.5
[M+K]+ 413.07858 188.1
[M+H-H2O]+ 357.11268 177.9
[M+HCOO]- 419.11362 207.1
[M+CH3COO]- 433.12927 215.4
[M+Na-2H]- 395.09009 188.1
[M]+ 374.11487 189.1
[M]- 374.11597 189.1
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.