CID 3781214

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

Structural Information

Molecular Formula
C26H32N2O5
SMILES
CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CCN(C)C)C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C26H32N2O5/c1-5-6-15-33-21-12-9-19(16-17(21)2)24(30)22-23(18-7-10-20(29)11-8-18)28(14-13-27(3)4)26(32)25(22)31/h7-12,16,23,29-30H,5-6,13-15H2,1-4H3
InChIKey
OBMZGXRCIQAZBE-UHFFFAOYSA-N
Compound name
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-[2-(dimethylamino)ethyl]-5-(4-hydroxyphenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.2311 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.23838 211.1
[M+Na]+ 475.22032 215.8
[M-H]- 451.22382 218.2
[M+NH4]+ 470.26492 219.4
[M+K]+ 491.19426 211.3
[M+H-H2O]+ 435.22836 201.7
[M+HCOO]- 497.22930 228.1
[M+CH3COO]- 511.24495 237.6
[M+Na-2H]- 473.20577 204.2
[M]+ 452.23055 214.1
[M]- 452.23165 214.1
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.