CID 3060251

77917-05-6

Structural Information

Molecular Formula
C23H23N5O2
SMILES
C1CN(C(=O)C(=O)N1CC2=CC=CC=C2)CC3=CC=C(C=C3)NC4=NC=C(C=C4)N
InChI
InChI=1S/C23H23N5O2/c24-19-8-11-21(25-14-19)26-20-9-6-18(7-10-20)16-28-13-12-27(22(29)23(28)30)15-17-4-2-1-3-5-17/h1-11,14H,12-13,15-16,24H2,(H,25,26)
InChIKey
LUVZPXBDBMIADQ-UHFFFAOYSA-N
Compound name
1-[[4-[(5-aminopyridin-2-yl)amino]phenyl]methyl]-4-benzylpiperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

401.18518 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19246 199.2
[M+Na]+ 424.17440 204.3
[M-H]- 400.17790 206.7
[M+NH4]+ 419.21900 203.9
[M+K]+ 440.14834 196.5
[M+H-H2O]+ 384.18244 185.5
[M+HCOO]- 446.18338 216.4
[M+CH3COO]- 460.19903 206.2
[M+Na-2H]- 422.15985 201.1
[M]+ 401.18463 194.1
[M]- 401.18573 194.1
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

patents stripe