CID 3060260

Brn 5654222

Structural Information

Molecular Formula
C24H25N5O2
SMILES
C1CN(C(=O)C(=O)N1CCCC2=CC=CC=C2)CC3=CC=C(C=C3)NC4=NC=CC=N4
InChI
InChI=1S/C24H25N5O2/c30-22-23(31)29(17-16-28(22)15-4-8-19-6-2-1-3-7-19)18-20-9-11-21(12-10-20)27-24-25-13-5-14-26-24/h1-3,5-7,9-14H,4,8,15-18H2,(H,25,26,27)
InChIKey
XFLZSQJMNAIZIS-UHFFFAOYSA-N
Compound name
1-(3-phenylpropyl)-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

415.20084 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.20812 203.8
[M+Na]+ 438.19006 208.3
[M-H]- 414.19356 209.7
[M+NH4]+ 433.23466 206.8
[M+K]+ 454.16400 200.1
[M+H-H2O]+ 398.19810 188.9
[M+HCOO]- 460.19904 218.8
[M+CH3COO]- 474.21469 209.9
[M+Na-2H]- 436.17551 206.2
[M]+ 415.20029 200.4
[M]- 415.20139 200.4
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