CID 461664

Chembl88935

Structural Information

Molecular Formula
C20H19NO6
SMILES
COC1=C(C=C(C=C1)C(CC(=O)OC)N2C(=O)C3=CC=CC=C3C2=O)OC
InChI
InChI=1S/C20H19NO6/c1-25-16-9-8-12(10-17(16)26-2)15(11-18(22)27-3)21-19(23)13-6-4-5-7-14(13)20(21)24/h4-10,15H,11H2,1-3H3
InChIKey
GHTLZEXBRLQMFS-UHFFFAOYSA-N
Compound name
methyl 3-(3,4-dimethoxyphenyl)-3-(1,3-dioxoisoindol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

23
Patents

369.12125 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.12853 183.7
[M+Na]+ 392.11047 191.6
[M-H]- 368.11397 190.5
[M+NH4]+ 387.15507 197.3
[M+K]+ 408.08441 189.3
[M+H-H2O]+ 352.11851 175.5
[M+HCOO]- 414.11945 203.3
[M+CH3COO]- 428.13510 217.7
[M+Na-2H]- 390.09592 182.8
[M]+ 369.12070 190.5
[M]- 369.12180 190.5
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