CID 1081320

476480-37-2

Structural Information

Molecular Formula
C21H21N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C21H21N5O2/c1-24-18-17(19(27)23-21(24)28)26(20(22-18)25-11-4-5-12-25)13-15-9-6-8-14-7-2-3-10-16(14)15/h2-3,6-10H,4-5,11-13H2,1H3,(H,23,27,28)
InChIKey
NUANDQMDMNDOOO-UHFFFAOYSA-N
Compound name
3-methyl-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

375.16953 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.17681 190.3
[M+Na]+ 398.15875 206.2
[M+NH4]+ 393.20335 196.5
[M+K]+ 414.13269 202.2
[M-H]- 374.16225 193.7
[M+Na-2H]- 396.14420 196.6
[M]+ 375.16898 193.5
[M]- 375.17008 193.5
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.