CID 5275300

Chembl197533

Structural Information

Molecular Formula
C24H24FN3O4
SMILES
C1CN(CCC1CC2=CC=CC=C2)C3=C(C=C(C=C3)CNC(=O)C4=CC=C(O4)[N+](=O)[O-])F
InChI
InChI=1S/C24H24FN3O4/c25-20-15-19(16-26-24(29)22-8-9-23(32-22)28(30)31)6-7-21(20)27-12-10-18(11-13-27)14-17-4-2-1-3-5-17/h1-9,15,18H,10-14,16H2,(H,26,29)
InChIKey
LBIPOSZDSWPRRL-UHFFFAOYSA-N
Compound name
N-[[4-(4-benzylpiperidin-1-yl)-3-fluorophenyl]methyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

437.17508 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.18236 204.2
[M+Na]+ 460.16430 205.7
[M-H]- 436.16780 213.9
[M+NH4]+ 455.20890 210.0
[M+K]+ 476.13824 197.2
[M+H-H2O]+ 420.17234 196.3
[M+HCOO]- 482.17328 222.0
[M+CH3COO]- 496.18893 224.8
[M+Na-2H]- 458.14975 204.6
[M]+ 437.17453 198.8
[M]- 437.17563 198.8
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