CID 483762

Chembl147317

Structural Information

Molecular Formula
C18H16O5
SMILES
COC1=CC(=CC(=C1)C(=O)CC(=O)C(=O)O)CC2=CC=CC=C2
InChI
InChI=1S/C18H16O5/c1-23-15-9-13(7-12-5-3-2-4-6-12)8-14(10-15)16(19)11-17(20)18(21)22/h2-6,8-10H,7,11H2,1H3,(H,21,22)
InChIKey
DURCHZYKXQAPKN-UHFFFAOYSA-N
Compound name
4-(3-benzyl-5-methoxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

312.09976 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10704 170.0
[M+Na]+ 335.08898 175.8
[M-H]- 311.09248 175.3
[M+NH4]+ 330.13358 183.2
[M+K]+ 351.06292 173.1
[M+H-H2O]+ 295.09702 162.1
[M+HCOO]- 357.09796 190.1
[M+CH3COO]- 371.11361 204.4
[M+Na-2H]- 333.07443 170.7
[M]+ 312.09921 172.6
[M]- 312.10031 172.6
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