CID 3578151

4-(4-butoxy-3-methylbenzoyl)-1-[2-(dimethylamino)ethyl]-3-hydroxy-5-(pyridin-3-yl)-2,5-dihydro-1h-pyrrol-2-one

Structural Information

Molecular Formula
C25H31N3O4
SMILES
CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CN=CC=C3)O)C
InChI
InChI=1S/C25H31N3O4/c1-5-6-14-32-20-10-9-18(15-17(20)2)23(29)21-22(19-8-7-11-26-16-19)28(13-12-27(3)4)25(31)24(21)30/h7-11,15-16,22,29H,5-6,12-14H2,1-4H3
InChIKey
AJSGWLKXZXBYNB-UHFFFAOYSA-N
Compound name
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-pyridin-3-ylpyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.23145 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.23873 208.3
[M+Na]+ 460.22067 213.3
[M-H]- 436.22417 215.4
[M+NH4]+ 455.26527 216.5
[M+K]+ 476.19461 208.6
[M+H-H2O]+ 420.22871 197.8
[M+HCOO]- 482.22965 225.8
[M+CH3COO]- 496.24530 235.9
[M+Na-2H]- 458.20612 202.8
[M]+ 437.23090 211.5
[M]- 437.23200 211.5
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

No patent data available for this compound.