CID 121081

Beta-pt

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCCC3=CC=CC=C3
InChI
InChI=1S/C17H21N5O2/c1-20-15-14(16(23)21(2)17(20)24)22(12-19-15)11-10-18-9-8-13-6-4-3-5-7-13/h3-7,12,18H,8-11H2,1-2H3
InChIKey
QNFVMDDCAMFZGB-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-(2-phenylethylamino)ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.16953 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 177.5
[M+Na]+ 350.15875 192.4
[M+NH4]+ 345.20335 183.0
[M+K]+ 366.13269 186.9
[M-H]- 326.16225 179.7
[M+Na-2H]- 348.14420 184.2
[M]+ 327.16898 180.1
[M]- 327.17008 180.1
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.