CID 3754837

1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-3-hydroxy-4-[3-methyl-4-(2-methylpropoxy)benzoyl]-2,5-dihydro-1h-pyrrol-2-one

Structural Information

Molecular Formula
C28H36N2O4
SMILES
CCC1=CC=C(C=C1)C2C(=C(C3=CC(=C(C=C3)OCC(C)C)C)O)C(=O)C(=O)N2CCN(C)C
InChI
InChI=1S/C28H36N2O4/c1-7-20-8-10-21(11-9-20)25-24(27(32)28(33)30(25)15-14-29(5)6)26(31)22-12-13-23(19(4)16-22)34-17-18(2)3/h8-13,16,18,25,31H,7,14-15,17H2,1-6H3
InChIKey
YKRNJZZYZCASDL-UHFFFAOYSA-N
Compound name
1-[2-(dimethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.26752 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.27480 216.4
[M+Na]+ 487.25674 220.7
[M-H]- 463.26024 224.6
[M+NH4]+ 482.30134 225.0
[M+K]+ 503.23068 216.4
[M+H-H2O]+ 447.26478 206.9
[M+HCOO]- 509.26572 233.1
[M+CH3COO]- 523.28137 244.2
[M+Na-2H]- 485.24219 207.7
[M]+ 464.26697 219.9
[M]- 464.26807 219.9
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.