CID 3152869

476480-22-5

Structural Information

Molecular Formula
C20H28N6O2
SMILES
CCN(CC)CCNC1=NC2=C(N1C(C)C3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C20H28N6O2/c1-5-25(6-2)13-12-21-19-22-17-16(18(27)23-20(28)24(17)4)26(19)14(3)15-10-8-7-9-11-15/h7-11,14H,5-6,12-13H2,1-4H3,(H,21,22)(H,23,27,28)
InChIKey
ZQVKBJZEOXFPOG-UHFFFAOYSA-N
Compound name
8-[2-(diethylamino)ethylamino]-3-methyl-7-(1-phenylethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.2274 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23468 194.7
[M+Na]+ 407.21662 203.2
[M-H]- 383.22012 198.2
[M+NH4]+ 402.26122 203.6
[M+K]+ 423.19056 197.4
[M+H-H2O]+ 367.22466 183.8
[M+HCOO]- 429.22560 214.2
[M+CH3COO]- 443.24125 228.4
[M+Na-2H]- 405.20207 196.3
[M]+ 384.22685 199.6
[M]- 384.22795 199.6
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.