CID 1081301

364623-12-1

Structural Information

Molecular Formula
C22H23N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C22H23N5O3/c1-24-19-18(20(28)25(2)22(24)29)27(21(23-19)26-10-12-30-13-11-26)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9H,10-14H2,1-2H3
InChIKey
BITFBKBPTVEDPS-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-morpholin-4-yl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.18008 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18736 202.7
[M+Na]+ 428.16930 213.8
[M-H]- 404.17280 209.0
[M+NH4]+ 423.21390 208.8
[M+K]+ 444.14324 206.9
[M+H-H2O]+ 388.17734 189.6
[M+HCOO]- 450.17828 215.2
[M+CH3COO]- 464.19393 211.1
[M+Na-2H]- 426.15475 203.4
[M]+ 405.17953 205.2
[M]- 405.18063 205.2
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.