CID 360728

110622-76-9

Structural Information

Molecular Formula
C21H22N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNC(C3=CC=CC=C3)C4=CN=CC=C4
InChI
InChI=1S/C21H22N6O2/c1-25-19-18(20(28)26(2)21(25)29)27(14-24-19)12-11-23-17(15-7-4-3-5-8-15)16-9-6-10-22-13-16/h3-10,13-14,17,23H,11-12H2,1-2H3
InChIKey
ALGBFNKBVNVSRQ-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[[phenyl(pyridin-3-yl)methyl]amino]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.18042 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.18770 195.2
[M+Na]+ 413.16964 205.5
[M-H]- 389.17314 200.6
[M+NH4]+ 408.21424 202.0
[M+K]+ 429.14358 197.8
[M+H-H2O]+ 373.17768 182.6
[M+HCOO]- 435.17862 213.9
[M+CH3COO]- 449.19427 204.2
[M+Na-2H]- 411.15509 198.7
[M]+ 390.17987 199.2
[M]- 390.18097 199.2
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.