CID 491449

1-(2,4-dimethoxyphenyl)-3-(phenyl)-3-methylmalonyl-propanone

Structural Information

Molecular Formula
C22H24O7
SMILES
COC1=CC=CC(=C1OC)C(CC(=O)C2=CC=CC=C2)C(C(=O)OC)C(=O)OC
InChI
InChI=1S/C22H24O7/c1-26-18-12-8-11-15(20(18)27-2)16(19(21(24)28-3)22(25)29-4)13-17(23)14-9-6-5-7-10-14/h5-12,16,19H,13H2,1-4H3
InChIKey
FGSAOLXYNXSQLG-UHFFFAOYSA-N
Compound name
dimethyl 2-[1-(2,3-dimethoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.1522 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.15948 192.7
[M+Na]+ 423.14142 196.3
[M-H]- 399.14492 198.6
[M+NH4]+ 418.18602 202.6
[M+K]+ 439.11536 196.3
[M+H-H2O]+ 383.14946 183.7
[M+HCOO]- 445.15040 211.3
[M+CH3COO]- 459.16605 223.3
[M+Na-2H]- 421.12687 189.7
[M]+ 400.15165 200.0
[M]- 400.15275 200.0
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

No patent data available for this compound.