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]+ 376.176806 191.5
[M+Na]+ 398.158748 202.6
[M-H]- 374.162254 196.9
[M+NH4]+ 393.203353 201.6
[M+K]+ 414.132688 194.1
[M+H-H2O]+ 358.166790 180.3
[M+HCOO]- 420.167731 206.5
[M+CH3COO]- 434.183381 200.7
[M+Na-2H]- 396.144196 191.1
[M]+ 375.16898142 192.4
[M]- 375.17007858 192.4
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.