CID 112500503

Cc 3052

Structural Information

Molecular Formula
C20H21NO5
SMILES
COC1=C(C=C(C=C1)[C@H](CN2CC3=CC=CC=C3C2=O)C(=O)OC)OC
InChI
InChI=1S/C20H21NO5/c1-24-17-9-8-13(10-18(17)25-2)16(20(23)26-3)12-21-11-14-6-4-5-7-15(14)19(21)22/h4-10,16H,11-12H2,1-3H3/t16-/m0/s1
InChIKey
XUDYTJVYZTVYGI-INIZCTEOSA-N
Compound name
methyl (2R)-2-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

19
Patents

355.14197 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14925 182.9
[M+Na]+ 378.13119 190.0
[M-H]- 354.13469 189.4
[M+NH4]+ 373.17579 197.1
[M+K]+ 394.10513 187.4
[M+H-H2O]+ 338.13923 174.6
[M+HCOO]- 400.14017 202.3
[M+CH3COO]- 414.15582 214.9
[M+Na-2H]- 376.11664 182.4
[M]+ 355.14142 188.6
[M]- 355.14252 188.6
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

patents stripe