CID 3008935

Chembl61828

Structural Information

Molecular Formula
C30H36N4O
SMILES
CC1=C(C(=NC=C1)C)C(=O)N2CCC(CC2)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C30H36N4O/c1-23-13-18-31-24(2)29(23)30(35)33-21-14-25(15-22-33)32-19-16-28(17-20-32)34(26-9-5-3-6-10-26)27-11-7-4-8-12-27/h3-13,18,25,28H,14-17,19-22H2,1-2H3
InChIKey
CAQMZXXSQMJODK-UHFFFAOYSA-N
Compound name
(2,4-dimethylpyridin-3-yl)-[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

468.2889 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.29618 218.9
[M+Na]+ 491.27812 218.4
[M-H]- 467.28162 228.4
[M+NH4]+ 486.32272 220.6
[M+K]+ 507.25206 211.3
[M+H-H2O]+ 451.28616 202.7
[M+HCOO]- 513.28710 229.0
[M+CH3COO]- 527.30275 222.8
[M+Na-2H]- 489.26357 215.4
[M]+ 468.28835 209.7
[M]- 468.28945 209.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.