CID 10338280

216884-02-5

Structural Information

Molecular Formula

C₂₀H₂₁NO₅

SMILES

COC1=C(C=C(C=C1)C(CC(=O)OC)N2CC3=CC=CC=C3C2=O)OC

InChI

InChI=1S/C20H21NO5/c1-24-17-9-8-13(10-18(17)25-2)16(11-19(22)26-3)21-12-14-6-4-5-7-15(14)20(21)23/h4-10,16H,11-12H2,1-3H3

InChIKey

NTIBXLBUWCCEBH-UHFFFAOYSA-N

Compound name

methyl 3-(3,4-dimethoxyphenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 64
Patents: 355.14197 Da
Monoisotopic Mass: 2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe