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]+ 390.192456 197.2
[M+Na]+ 412.174398 209.1
[M-H]- 388.177904 204.0
[M+NH4]+ 407.219003 207.6
[M+K]+ 428.148338 201.1
[M+H-H2O]+ 372.182440 185.7
[M+HCOO]- 434.183381 213.2
[M+CH3COO]- 448.199031 206.8
[M+Na-2H]- 410.159846 195.7
[M]+ 389.18463142 200.5
[M]- 389.18572858 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.