CID 3008937

Chembl59602

Structural Information

Molecular Formula
C29H35N5O
SMILES
CC1=C(C(=NC=N1)C)C(=O)N2CCC(CC2)N3CCC(CC3)N(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C29H35N5O/c1-22-28(23(2)31-21-30-22)29(35)33-19-13-24(14-20-33)32-17-15-27(16-18-32)34(25-9-5-3-6-10-25)26-11-7-4-8-12-26/h3-12,21,24,27H,13-20H2,1-2H3
InChIKey
QQVCTYISHLKPPR-UHFFFAOYSA-N
Compound name
(4,6-dimethylpyrimidin-5-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

469.28415 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.29143 218.8
[M+Na]+ 492.27337 218.7
[M-H]- 468.27687 227.2
[M+NH4]+ 487.31797 219.1
[M+K]+ 508.24731 211.4
[M+H-H2O]+ 452.28141 202.0
[M+HCOO]- 514.28235 227.8
[M+CH3COO]- 528.29800 222.3
[M+Na-2H]- 490.25882 216.1
[M]+ 469.28360 209.8
[M]- 469.28470 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.