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 198.6
[M+Na]+ 416.20568 201.0
[M-H]- 392.20918 203.7
[M+NH4]+ 411.25028 202.3
[M+K]+ 432.17962 193.9
[M+H-H2O]+ 376.21372 184.0
[M+HCOO]- 438.21466 210.1
[M+CH3COO]- 452.23031 204.0
[M+Na-2H]- 414.19113 198.9
[M]+ 393.21591 190.5
[M]- 393.21701 190.5
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