CID 3013672

Schembl4775123

Structural Information

Molecular Formula
C27H37N3O
SMILES
C1CNCCC1C(=O)N(CCCN2CCC(CC2)CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C27H37N3O/c31-27(25-12-16-28-17-13-25)30(26-10-5-2-6-11-26)19-7-18-29-20-14-24(15-21-29)22-23-8-3-1-4-9-23/h1-6,8-11,24-25,28H,7,12-22H2
InChIKey
FIZFUNVTMDUMNY-UHFFFAOYSA-N
Compound name
N-[3-(4-benzylpiperidin-1-yl)propyl]-N-phenylpiperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

419.29367 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.30095 205.1
[M+Na]+ 442.28289 201.7
[M-H]- 418.28639 210.9
[M+NH4]+ 437.32749 209.7
[M+K]+ 458.25683 195.3
[M+H-H2O]+ 402.29093 191.3
[M+HCOO]- 464.29187 215.4
[M+CH3COO]- 478.30752 208.9
[M+Na-2H]- 440.26834 202.8
[M]+ 419.29312 194.4
[M]- 419.29422 194.4
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