CID 16429358

4-(3,4-dimethoxybenzoyl)-3-hydroxy-1-[3-(1h-imidazol-1-yl)propyl]-5-(3-nitrophenyl)-1,5-dihydro-2h-pyrrol-2-one

Structural Information

Molecular Formula
C25H24N4O7
SMILES
COC1=C(C=C(C=C1)/C(=C/2\C(N(C(=O)C2=O)CCCN3C=CN=C3)C4=CC(=CC=C4)[N+](=O)[O-])/O)OC
InChI
InChI=1S/C25H24N4O7/c1-35-19-8-7-17(14-20(19)36-2)23(30)21-22(16-5-3-6-18(13-16)29(33)34)28(25(32)24(21)31)11-4-10-27-12-9-26-15-27/h3,5-9,12-15,22,30H,4,10-11H2,1-2H3/b23-21-
InChIKey
KMBCNJAFRZLEMO-LNVKXUELSA-N
Compound name
(4Z)-4-[(3,4-dimethoxyphenyl)-hydroxymethylidene]-1-(3-imidazol-1-ylpropyl)-5-(3-nitrophenyl)pyrrolidine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.1645 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.17178 215.5
[M+Na]+ 515.15372 219.1
[M-H]- 491.15722 224.3
[M+NH4]+ 510.19832 219.5
[M+K]+ 531.12766 210.6
[M+H-H2O]+ 475.16176 208.9
[M+HCOO]- 537.16270 232.7
[M+CH3COO]- 551.17835 230.8
[M+Na-2H]- 513.13917 212.6
[M]+ 492.16395 216.2
[M]- 492.16505 216.2
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.