CID 3060263

Brn 5652504

Structural Information

Molecular Formula
C22H27N5O2
SMILES
C1CCC(CC1)CN2CCN(C(=O)C2=O)CC3=CC=C(C=C3)NC4=NC=CC=N4
InChI
InChI=1S/C22H27N5O2/c28-20-21(29)27(14-13-26(20)15-17-5-2-1-3-6-17)16-18-7-9-19(10-8-18)25-22-23-11-4-12-24-22/h4,7-12,17H,1-3,5-6,13-16H2,(H,23,24,25)
InChIKey
IXBLDQWPTLWZKH-UHFFFAOYSA-N
Compound name
1-(cyclohexylmethyl)-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

393.21646 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.22374 198.4
[M+Na]+ 416.20568 211.3
[M+NH4]+ 411.25028 204.0
[M+K]+ 432.17962 203.3
[M-H]- 392.20918 204.3
[M+Na-2H]- 414.19113 206.5
[M]+ 393.21591 201.6
[M]- 393.21701 201.6
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