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]+ 386.21868 194.5
[M+Na]+ 408.20062 204.5
[M-H]- 384.20412 198.4
[M+NH4]+ 403.24522 203.8
[M+K]+ 424.17456 199.4
[M+H-H2O]+ 368.20866 184.1
[M+HCOO]- 430.20960 213.1
[M+CH3COO]- 444.22525 226.7
[M+Na-2H]- 406.18607 194.6
[M]+ 385.21085 201.8
[M]- 385.21195 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.