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-dimethyl-2-pyridinyl)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]+ 430.223736 210.4
[M+Na]+ 452.205678 216.5
[M-H]- 428.209184 218.4
[M+NH4]+ 447.250283 214.7
[M+K]+ 468.179618 208.5
[M+H-H2O]+ 412.213720 196.7
[M+HCOO]- 474.214661 226.9
[M+CH3COO]- 488.230311 217.2
[M+Na-2H]- 450.191126 209.6
[M]+ 429.21591142 206.9
[M]- 429.21700858 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.