CID 9413

314-92-1

Structural Information

Molecular Formula
C20H27N5O3
SMILES
CCN(CC)CCN1C2=C(N=C1C(C3=CC=CC=C3)O)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C20H27N5O3/c1-5-24(6-2)12-13-25-15-17(22(3)20(28)23(4)19(15)27)21-18(25)16(26)14-10-8-7-9-11-14/h7-11,16,26H,5-6,12-13H2,1-4H3
InChIKey
PVEXGFAUDDOGQA-UHFFFAOYSA-N
Compound name
7-[2-(diethylamino)ethyl]-8-[hydroxy(phenyl)methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.2114 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.218676 194.5
[M+Na]+ 408.200618 204.5
[M-H]- 384.204124 198.4
[M+NH4]+ 403.245223 203.8
[M+K]+ 424.174558 199.4
[M+H-H2O]+ 368.208660 184.1
[M+HCOO]- 430.209601 213.1
[M+CH3COO]- 444.225251 226.7
[M+Na-2H]- 406.186066 194.6
[M]+ 385.21085142 201.8
[M]- 385.21194858 201.8
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.