CID 44410857

Chembl207224

Structural Information

Molecular Formula
C21H26N4O6
SMILES
CCCCOC(=O)N1CCN(CC1)C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C21H26N4O6/c1-2-3-14-30-21(27)24-12-10-23(11-13-24)17-6-4-16(5-7-17)15-22-20(26)18-8-9-19(31-18)25(28)29/h4-9H,2-3,10-15H2,1H3,(H,22,26)
InChIKey
NUJNJFXIYKYAAH-UHFFFAOYSA-N
Compound name
butyl 4-[4-[[(5-nitrofuran-2-carbonyl)amino]methyl]phenyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

430.18524 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.19252 201.7
[M+Na]+ 453.17446 202.3
[M-H]- 429.17796 208.5
[M+NH4]+ 448.21906 206.7
[M+K]+ 469.14840 196.4
[M+H-H2O]+ 413.18250 195.2
[M+HCOO]- 475.18344 218.9
[M+CH3COO]- 489.19909 221.5
[M+Na-2H]- 451.15991 202.8
[M]+ 430.18469 200.1
[M]- 430.18579 200.1
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.