CID 978607

7-benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C18H22N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCNCC3)CC4=CC=CC=C4
InChI
InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3
InChIKey
QFSMMXJBEBXTJP-UHFFFAOYSA-N
Compound name
7-benzyl-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

204
Patents

354.18042 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.187696 189.6
[M+Na]+ 377.169638 200.2
[M-H]- 353.173144 191.9
[M+NH4]+ 372.214243 196.4
[M+K]+ 393.143578 191.8
[M+H-H2O]+ 337.177680 177.3
[M+HCOO]- 399.178621 202.1
[M+CH3COO]- 413.194271 197.8
[M+Na-2H]- 375.155086 190.1
[M]+ 354.17987142 188.8
[M]- 354.18096858 188.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe