CID 5170061

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

Structural Information

Molecular Formula
C22H17FN2O4
SMILES
CC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CC=CO3)C4=CC=NC=C4)O)F
InChI
InChI=1S/C22H17FN2O4/c1-13-4-5-15(11-17(13)23)20(26)18-19(14-6-8-24-9-7-14)25(22(28)21(18)27)12-16-3-2-10-29-16/h2-11,19,26H,12H2,1H3
InChIKey
KOKAHGWZBLSYJK-UHFFFAOYSA-N
Compound name
4-[(3-fluoro-4-methylphenyl)-hydroxymethylidene]-1-(furan-2-ylmethyl)-5-pyridin-4-ylpyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.11725 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.12453 191.0
[M+Na]+ 415.10647 199.5
[M-H]- 391.10997 200.6
[M+NH4]+ 410.15107 200.8
[M+K]+ 431.08041 194.3
[M+H-H2O]+ 375.11451 181.3
[M+HCOO]- 437.11545 208.2
[M+CH3COO]- 451.13110 200.9
[M+Na-2H]- 413.09192 186.1
[M]+ 392.11670 190.6
[M]- 392.11780 190.6
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.