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 214.6
[M+Na]+ 480.18938 228.5
[M+NH4]+ 475.23398 218.8
[M+K]+ 496.16332 222.8
[M-H]- 456.19288 219.2
[M+Na-2H]- 478.17483 221.6
[M]+ 457.19961 217.7
[M]- 457.20071 217.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.