CID 483765

Chembl343646

Structural Information

Molecular Formula
C20H20O5
SMILES
CC(C)OC1=C(C=C(C=C1)CC2=CC=CC=C2)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C20H20O5/c1-13(2)25-19-9-8-15(10-14-6-4-3-5-7-14)11-16(19)17(21)12-18(22)20(23)24/h3-9,11,13H,10,12H2,1-2H3,(H,23,24)
InChIKey
DDXXGVQDTXIWMM-UHFFFAOYSA-N
Compound name
4-(5-benzyl-2-propan-2-yloxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

340.13107 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.13835 178.8
[M+Na]+ 363.12029 183.3
[M-H]- 339.12379 183.7
[M+NH4]+ 358.16489 190.7
[M+K]+ 379.09423 180.8
[M+H-H2O]+ 323.12833 170.7
[M+HCOO]- 385.12927 197.2
[M+CH3COO]- 399.14492 211.2
[M+Na-2H]- 361.10574 177.2
[M]+ 340.13052 181.5
[M]- 340.13162 181.5
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.