CID 2918709

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

Structural Information

Molecular Formula
C27H28N2O4S
SMILES
CC1=C(C=CC(=C1)OCC2=CC=CC=C2)C(=C3C(N(C(=O)C3=O)CCN(C)C)C4=CC=CS4)O
InChI
InChI=1S/C27H28N2O4S/c1-18-16-20(33-17-19-8-5-4-6-9-19)11-12-21(18)25(30)23-24(22-10-7-15-34-22)29(14-13-28(2)3)27(32)26(23)31/h4-12,15-16,24,30H,13-14,17H2,1-3H3
InChIKey
PDZUCMWLEDKOSV-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)ethyl]-4-[hydroxy-(2-methyl-4-phenylmethoxyphenyl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.17697 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.18425 217.3
[M+Na]+ 499.16619 222.8
[M-H]- 475.16969 229.5
[M+NH4]+ 494.21079 227.4
[M+K]+ 515.14013 217.5
[M+H-H2O]+ 459.17423 208.8
[M+HCOO]- 521.17517 232.9
[M+CH3COO]- 535.19082 238.2
[M+Na-2H]- 497.15164 208.9
[M]+ 476.17642 221.7
[M]- 476.17752 221.7
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.