CID 34328

Difenoxin

Structural Information

Molecular Formula
C28H28N2O2
SMILES
C1CN(CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C28H28N2O2/c29-22-28(24-12-6-2-7-13-24,25-14-8-3-9-15-25)18-21-30-19-16-27(17-20-30,26(31)32)23-10-4-1-5-11-23/h1-15H,16-21H2,(H,31,32)
InChIKey
UFIVBRCCIRTJTN-UHFFFAOYSA-N
Compound name
1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

8
References

3229
Patents

424.2151 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.22238 209.2
[M+Na]+ 447.20432 222.1
[M+NH4]+ 442.24892 213.9
[M+K]+ 463.17826 208.4
[M-H]- 423.20782 208.2
[M+Na-2H]- 445.18977 217.2
[M]+ 424.21455 210.2
[M]- 424.21565 210.2
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