CID 3317555

476480-49-6

Structural Information

Molecular Formula
C22H23N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C22H23N5O2/c1-24-19-18(20(28)25(2)22(24)29)27(21(23-19)26-12-5-6-13-26)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-4,7-11H,5-6,12-14H2,1-2H3
InChIKey
RGSJFXGFKIKCPS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.18518 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.19246 197.2
[M+Na]+ 412.17440 209.1
[M-H]- 388.17790 204.0
[M+NH4]+ 407.21900 207.6
[M+K]+ 428.14834 201.1
[M+H-H2O]+ 372.18244 185.7
[M+HCOO]- 434.18338 213.2
[M+CH3COO]- 448.19903 206.8
[M+Na-2H]- 410.15985 195.7
[M]+ 389.18463 200.5
[M]- 389.18573 200.5
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

No patent data available for this compound.