CID 3066596

110622-77-0

Structural Information

Molecular Formula
C22H24N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCNC(C3=CC=CC=C3)C4=CN=CC=C4
InChI
InChI=1S/C22H24N6O2/c1-26-20-19(21(29)27(2)22(26)30)28(15-25-20)13-7-12-24-18(16-8-4-3-5-9-16)17-10-6-11-23-14-17/h3-6,8-11,14-15,18,24H,7,12-13H2,1-2H3
InChIKey
ILTATSVBOOJMTO-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[3-[[phenyl(pyridin-3-yl)methyl]amino]propyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.19608 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.20336 199.4
[M+Na]+ 427.18530 209.3
[M-H]- 403.18880 204.7
[M+NH4]+ 422.22990 205.7
[M+K]+ 443.15924 201.3
[M+H-H2O]+ 387.19334 186.6
[M+HCOO]- 449.19428 217.7
[M+CH3COO]- 463.20993 208.0
[M+Na-2H]- 425.17075 202.4
[M]+ 404.19553 203.7
[M]- 404.19663 203.7
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.