CID 2907706

378212-42-1

Structural Information

Molecular Formula
C21H18N4O6
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2C(=C(C(=O)N2CCCN3C=CN=C3)O)C(=O)C4=CC=CO4
InChI
InChI=1S/C21H18N4O6/c26-19(16-6-2-11-31-16)17-18(14-4-1-5-15(12-14)25(29)30)24(21(28)20(17)27)9-3-8-23-10-7-22-13-23/h1-2,4-7,10-13,18,27H,3,8-9H2
InChIKey
WJXGOOOFOTVBNI-UHFFFAOYSA-N
Compound name
3-(furan-2-carbonyl)-4-hydroxy-1-(3-imidazol-1-ylpropyl)-2-(3-nitrophenyl)-2H-pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

422.12262 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12990 195.3
[M+Na]+ 445.11184 200.9
[M-H]- 421.11534 206.1
[M+NH4]+ 440.15644 202.8
[M+K]+ 461.08578 194.1
[M+H-H2O]+ 405.11988 190.5
[M+HCOO]- 467.12082 216.4
[M+CH3COO]- 481.13647 215.8
[M+Na-2H]- 443.09729 194.9
[M]+ 422.12207 197.7
[M]- 422.12317 197.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.