CID 3060266

Brn 5654146

Structural Information

Molecular Formula
C25H27N5O2
SMILES
CC1=CC(=NC(=C1N)C)NC2=CC=C(C=C2)CN3CCN(C(=O)C3=O)CC4=CC=CC=C4
InChI
InChI=1S/C25H27N5O2/c1-17-14-22(27-18(2)23(17)26)28-21-10-8-20(9-11-21)16-30-13-12-29(24(31)25(30)32)15-19-6-4-3-5-7-19/h3-11,14H,12-13,15-16,26H2,1-2H3,(H,27,28)
InChIKey
YLSLOMYARQHECJ-UHFFFAOYSA-N
Compound name
1-[[4-[(5-amino-4,6-dimethylpyridin-2-yl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

429.21646 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.22374 210.4
[M+Na]+ 452.20568 216.5
[M-H]- 428.20918 218.4
[M+NH4]+ 447.25028 214.7
[M+K]+ 468.17962 208.5
[M+H-H2O]+ 412.21372 196.7
[M+HCOO]- 474.21466 226.9
[M+CH3COO]- 488.23031 217.2
[M+Na-2H]- 450.19113 209.6
[M]+ 429.21591 206.9
[M]- 429.21701 206.9
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.