CID 2917651

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

Structural Information

Molecular Formula
C27H27N3O4
SMILES
CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=NC=C4)O)C
InChI
InChI=1S/C27H27N3O4/c1-3-4-14-34-22-8-7-21(15-18(22)2)25(31)23-24(20-9-12-28-13-10-20)30(27(33)26(23)32)17-19-6-5-11-29-16-19/h5-13,15-16,24,31H,3-4,14,17H2,1-2H3
InChIKey
DEODSEHRRXKVQI-UHFFFAOYSA-N
Compound name
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-5-pyridin-4-yl-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

457.20016 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.20744 213.4
[M+Na]+ 480.18938 219.2
[M-H]- 456.19288 220.9
[M+NH4]+ 475.23398 218.2
[M+K]+ 496.16332 212.0
[M+H-H2O]+ 440.19742 201.0
[M+HCOO]- 502.19836 228.2
[M+CH3COO]- 516.21401 232.3
[M+Na-2H]- 478.17483 208.8
[M]+ 457.19961 214.1
[M]- 457.20071 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.