CID 11676100

Chembl367638

Structural Information

Molecular Formula
C24H25N3O4
SMILES
C1CN(CCC1CC2=CC=CC=C2)C3=CC=CC(=C3)CNC(=O)C4=CC=C(O4)[N+](=O)[O-]
InChI
InChI=1S/C24H25N3O4/c28-24(22-9-10-23(31-22)27(29)30)25-17-20-7-4-8-21(16-20)26-13-11-19(12-14-26)15-18-5-2-1-3-6-18/h1-10,16,19H,11-15,17H2,(H,25,28)
InChIKey
BOEIGXNRFGRTHW-UHFFFAOYSA-N
Compound name
N-[[3-(4-benzylpiperidin-1-yl)phenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

419.1845 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.19178 200.6
[M+Na]+ 442.17372 201.1
[M-H]- 418.17722 211.3
[M+NH4]+ 437.21832 206.8
[M+K]+ 458.14766 193.1
[M+H-H2O]+ 402.18176 193.5
[M+HCOO]- 464.18270 219.5
[M+CH3COO]- 478.19835 221.0
[M+Na-2H]- 440.15917 202.2
[M]+ 419.18395 195.6
[M]- 419.18505 195.6
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