CID 3060249

Brn 5656815

Structural Information

Molecular Formula
C21H21N7O2
SMILES
C1CN(C(=O)C(=O)N1CC2=CC=C(C=C2)NC3=NC=CC=N3)CC4=NC(=CC=C4)N
InChI
InChI=1S/C21H21N7O2/c22-18-4-1-3-17(25-18)14-28-12-11-27(19(29)20(28)30)13-15-5-7-16(8-6-15)26-21-23-9-2-10-24-21/h1-10H,11-14H2,(H2,22,25)(H,23,24,26)
InChIKey
IOPFARMTZAZEPD-UHFFFAOYSA-N
Compound name
1-[(6-aminopyridin-2-yl)methyl]-4-[[4-(pyrimidin-2-ylamino)phenyl]methyl]piperazine-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.17566 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.18294 200.0
[M+Na]+ 426.16488 206.0
[M-H]- 402.16838 205.2
[M+NH4]+ 421.20948 201.9
[M+K]+ 442.13882 197.7
[M+H-H2O]+ 386.17292 185.4
[M+HCOO]- 448.17386 215.0
[M+CH3COO]- 462.18951 206.2
[M+Na-2H]- 424.15033 203.2
[M]+ 403.17511 195.2
[M]- 403.17621 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

No patent data available for this compound.