CID 3152886

476480-99-6

Structural Information

Molecular Formula
C20H23N7O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)C4=CC=CC=C4)CCC#N
InChI
InChI=1S/C20H23N7O2/c1-23-17-16(18(28)24(2)20(23)29)27(10-6-9-21)19(22-17)26-13-11-25(12-14-26)15-7-4-3-5-8-15/h3-5,7-8H,6,10-14H2,1-2H3
InChIKey
XITPJOTZEGDUCB-UHFFFAOYSA-N
Compound name
3-[1,3-dimethyl-2,6-dioxo-8-(4-phenylpiperazin-1-yl)purin-7-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

393.1913 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.19858 191.8
[M+Na]+ 416.18052 202.9
[M-H]- 392.18402 191.8
[M+NH4]+ 411.22512 195.9
[M+K]+ 432.15446 193.7
[M+H-H2O]+ 376.18856 171.8
[M+HCOO]- 438.18950 201.2
[M+CH3COO]- 452.20515 197.7
[M+Na-2H]- 414.16597 190.7
[M]+ 393.19075 187.3
[M]- 393.19185 187.3
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.