CID 16073035

4-[3,5-bis(phenoxymethyl)phenyl]-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C24H20O6
SMILES
C1=CC=C(C=C1)OCC2=CC(=CC(=C2)C(=O)CC(=O)C(=O)O)COC3=CC=CC=C3
InChI
InChI=1S/C24H20O6/c25-22(14-23(26)24(27)28)19-12-17(15-29-20-7-3-1-4-8-20)11-18(13-19)16-30-21-9-5-2-6-10-21/h1-13H,14-16H2,(H,27,28)
InChIKey
KMJGPMMVSQKAKO-UHFFFAOYSA-N
Compound name
4-[3,5-bis(phenoxymethyl)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.12598 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13326 195.0
[M+Na]+ 427.11520 198.7
[M-H]- 403.11870 202.5
[M+NH4]+ 422.15980 203.3
[M+K]+ 443.08914 195.3
[M+H-H2O]+ 387.12324 184.6
[M+HCOO]- 449.12418 214.2
[M+CH3COO]- 463.13983 220.5
[M+Na-2H]- 425.10065 194.9
[M]+ 404.12543 198.0
[M]- 404.12653 198.0
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.