CID 455373

Chembl1192062

Structural Information

Molecular Formula
C22H32N4O
SMILES
CC1=CC(=CC(=C1OC)C)CN2CCN(CC2)C3=C(C=CC=N3)NC(C)C
InChI
InChI=1S/C22H32N4O/c1-16(2)24-20-7-6-8-23-22(20)26-11-9-25(10-12-26)15-19-13-17(3)21(27-5)18(4)14-19/h6-8,13-14,16,24H,9-12,15H2,1-5H3
InChIKey
YRRLYHFCYZQQBT-UHFFFAOYSA-N
Compound name
2-[4-[(4-methoxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]-N-propan-2-ylpyridin-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.2576 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.26488 195.9
[M+Na]+ 391.24682 200.5
[M-H]- 367.25032 200.7
[M+NH4]+ 386.29142 203.7
[M+K]+ 407.22076 195.0
[M+H-H2O]+ 351.25486 183.8
[M+HCOO]- 413.25580 210.5
[M+CH3COO]- 427.27145 224.5
[M+Na-2H]- 389.23227 194.8
[M]+ 368.25705 194.3
[M]- 368.25815 194.3
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.