CID 11567641

Chembl117951

Structural Information

Molecular Formula
C23H23N3O4
SMILES
C1CN(CCC1CC2=CC=CC=C2)C3=CC=CC(=C3)NC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C23H23N3O4/c27-23(21-9-10-22(30-21)26(28)29)24-19-7-4-8-20(16-19)25-13-11-18(12-14-25)15-17-5-2-1-3-6-17/h1-10,16,18H,11-15H2,(H,24,27)
InChIKey
ONKCGCVIYSWESU-UHFFFAOYSA-N
Compound name
N-[3-(4-benzylpiperidin-1-yl)phenyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

405.16885 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17613 196.0
[M+Na]+ 428.15807 197.1
[M-H]- 404.16157 206.9
[M+NH4]+ 423.20267 202.9
[M+K]+ 444.13201 189.2
[M+H-H2O]+ 388.16611 189.2
[M+HCOO]- 450.16705 215.3
[M+CH3COO]- 464.18270 218.1
[M+Na-2H]- 426.14352 198.2
[M]+ 405.16830 190.8
[M]- 405.16940 190.8
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

patents stripe