CID 3008918

Chembl59101

Structural Information

Molecular Formula
C31H37N3O
SMILES
CC1=CC=CC=C1C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C31H37N3O/c1-25-11-9-10-16-29(25)30(35)32-23-19-31(2,20-24-32)33-21-17-28(18-22-33)34(26-12-5-3-6-13-26)27-14-7-4-8-15-27/h3-16,28H,17-24H2,1-2H3
InChIKey
ZWPAONRBGWEHFB-UHFFFAOYSA-N
Compound name
(2-methylphenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.29367 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.30095 219.2
[M+Na]+ 490.28289 218.6
[M-H]- 466.28639 229.9
[M+NH4]+ 485.32749 224.2
[M+K]+ 506.25683 212.3
[M+H-H2O]+ 450.29093 203.4
[M+HCOO]- 512.29187 230.5
[M+CH3COO]- 526.30752 223.6
[M+Na-2H]- 488.26834 216.6
[M]+ 467.29312 209.8
[M]- 467.29422 209.8
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

No patent data available for this compound.