CID 1081330

476480-70-3

Structural Information

Molecular Formula
C22H25N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)OCCN(C)C)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C22H25N5O3/c1-24(2)12-13-30-21-23-19-18(20(28)26(4)22(29)25(19)3)27(21)14-16-10-7-9-15-8-5-6-11-17(15)16/h5-11H,12-14H2,1-4H3
InChIKey
GABSCZFWNGPNJF-UHFFFAOYSA-N
Compound name
8-[2-(dimethylamino)ethoxy]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.19574 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.20302 201.6
[M+Na]+ 430.18496 213.4
[M-H]- 406.18846 207.7
[M+NH4]+ 425.22956 211.6
[M+K]+ 446.15890 207.4
[M+H-H2O]+ 390.19300 190.1
[M+HCOO]- 452.19394 221.3
[M+CH3COO]- 466.20959 211.7
[M+Na-2H]- 428.17041 204.0
[M]+ 407.19519 210.7
[M]- 407.19629 210.8
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.