CID 461666

Chembl114343

Structural Information

Molecular Formula
C20H20N2O6
SMILES
COC1=C(C=C(C=C1)C(CC(=O)OC)N2C(=O)C3=C(C2=O)C=C(C=C3)N)OC
InChI
InChI=1S/C20H20N2O6/c1-26-16-7-4-11(8-17(16)27-2)15(10-18(23)28-3)22-19(24)13-6-5-12(21)9-14(13)20(22)25/h4-9,15H,10,21H2,1-3H3
InChIKey
RPOHNDGOZDRWKA-UHFFFAOYSA-N
Compound name
methyl 3-(5-amino-1,3-dioxoisoindol-2-yl)-3-(3,4-dimethoxyphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

384.13214 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.13942 188.0
[M+Na]+ 407.12136 195.8
[M-H]- 383.12486 194.6
[M+NH4]+ 402.16596 200.6
[M+K]+ 423.09530 193.4
[M+H-H2O]+ 367.12940 179.8
[M+HCOO]- 429.13034 208.0
[M+CH3COO]- 443.14599 224.0
[M+Na-2H]- 405.10681 186.1
[M]+ 384.13159 193.6
[M]- 384.13269 193.6
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