CID 2918435

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

Structural Information

Molecular Formula
C26H26N2O4S
SMILES
CCCCOC1=C(C=C(C=C1)C(=C2C(N(C(=O)C2=O)CC3=CN=CC=C3)C4=CC=CS4)O)C
InChI
InChI=1S/C26H26N2O4S/c1-3-4-12-32-20-10-9-19(14-17(20)2)24(29)22-23(21-8-6-13-33-21)28(26(31)25(22)30)16-18-7-5-11-27-15-18/h5-11,13-15,23,29H,3-4,12,16H2,1-2H3
InChIKey
XCYCFFFOKUXLMK-UHFFFAOYSA-N
Compound name
4-[(4-butoxy-3-methylphenyl)-hydroxymethylidene]-1-(pyridin-3-ylmethyl)-5-thiophen-2-ylpyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.16132 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.16860 213.5
[M+Na]+ 485.15054 225.4
[M+NH4]+ 480.19514 218.8
[M+K]+ 501.12448 219.9
[M-H]- 461.15404 218.2
[M+Na-2H]- 483.13599 219.1
[M]+ 462.16077 216.8
[M]- 462.16187 216.8
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.