CID 6448404

Brn 4617267

Structural Information

Molecular Formula
C28H26N4O6
SMILES
COC1=C(C=C(C=C1)/C=C\2/C(=O)N(C(=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)N5CCOCC5)OC
InChI
InChI=1S/C28H26N4O6/c1-36-25-12-3-19(18-26(25)37-2)17-24-28(33)31(27(29-24)20-4-6-23(7-5-20)32(34)35)22-10-8-21(9-11-22)30-13-15-38-16-14-30/h3-12,17-18H,13-16H2,1-2H3/b24-17-
InChIKey
VXCRNUAKEMUEQS-ULJHMMPZSA-N
Compound name
(5Z)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-morpholin-4-ylphenyl)-2-(4-nitrophenyl)imidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.18524 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.19252 225.8
[M+Na]+ 537.17446 228.4
[M-H]- 513.17796 237.7
[M+NH4]+ 532.21906 225.5
[M+K]+ 553.14840 219.5
[M+H-H2O]+ 497.18250 215.6
[M+HCOO]- 559.18344 240.1
[M+CH3COO]- 573.19909 237.6
[M+Na-2H]- 535.15991 224.7
[M]+ 514.18469 223.2
[M]- 514.18579 223.2
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.