CID 3008917

Chembl62152

Structural Information

Molecular Formula
C32H39N3O
SMILES
CC1=C(C(=CC=C1)C)C(=O)N2CCC(CC2)(C)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C32H39N3O/c1-25-11-10-12-26(2)30(25)31(36)33-23-19-32(3,20-24-33)34-21-17-29(18-22-34)35(27-13-6-4-7-14-27)28-15-8-5-9-16-28/h4-16,29H,17-24H2,1-3H3
InChIKey
NCDCQNWXYJMYAZ-UHFFFAOYSA-N
Compound name
(2,6-dimethylphenyl)-[4-methyl-4-[4-(N-phenylanilino)piperidin-1-yl]piperidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

481.30933 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.31661 223.8
[M+Na]+ 504.29855 223.6
[M-H]- 480.30205 234.7
[M+NH4]+ 499.34315 228.5
[M+K]+ 520.27249 217.2
[M+H-H2O]+ 464.30659 208.0
[M+HCOO]- 526.30753 234.7
[M+CH3COO]- 540.32318 228.1
[M+Na-2H]- 502.28400 219.9
[M]+ 481.30878 215.1
[M]- 481.30988 215.1
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