CID 3060258

Brn 5653420

Structural Information

Molecular Formula
C23H23N5O2
SMILES
CC(C1=CC=CC=C1)N2CCN(C(=O)C2=O)CC3=CC=C(C=C3)NC4=NC=CC=N4
InChI
InChI=1S/C23H23N5O2/c1-17(19-6-3-2-4-7-19)28-15-14-27(21(29)22(28)30)16-18-8-10-20(11-9-18)26-23-24-12-5-13-25-23/h2-13,17H,14-16H2,1H3,(H,24,25,26)
InChIKey
SQFPTUMEUSHCTR-UHFFFAOYSA-N
Compound name
1-(1-phenylethyl)-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

401.18518 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19246 199.4
[M+Na]+ 424.17440 204.0
[M-H]- 400.17790 205.6
[M+NH4]+ 419.21900 202.9
[M+K]+ 440.14834 196.6
[M+H-H2O]+ 384.18244 185.0
[M+HCOO]- 446.18338 213.7
[M+CH3COO]- 460.19903 205.9
[M+Na-2H]- 422.15985 201.3
[M]+ 401.18463 195.2
[M]- 401.18573 195.2
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