CID 13505

Diphenoxylate

Structural Information

Molecular Formula
C30H32N2O2
SMILES
CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C30H32N2O2/c1-2-34-28(33)29(25-12-6-3-7-13-25)18-21-32(22-19-29)23-20-30(24-31,26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17H,2,18-23H2,1H3
InChIKey
HYPPXZBJBPSRLK-UHFFFAOYSA-N
Compound name
ethyl 1-(3-cyano-3,3-diphenylpropyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

319
References

24357
Patents

452.24637 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.25365 220.6
[M+Na]+ 475.23559 225.4
[M-H]- 451.23909 226.5
[M+NH4]+ 470.28019 226.7
[M+K]+ 491.20953 214.9
[M+H-H2O]+ 435.24363 201.8
[M+HCOO]- 497.24457 230.9
[M+CH3COO]- 511.26022 237.5
[M+Na-2H]- 473.22104 220.5
[M]+ 452.24582 211.7
[M]- 452.24692 211.7
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