CID 2988813

7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C16H26N6O3
SMILES
CN1CCN(CC1)CC2=NC3=C(N2CCOC)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C16H26N6O3/c1-18-5-7-21(8-6-18)11-12-17-14-13(22(12)9-10-25-4)15(23)20(3)16(24)19(14)2/h5-11H2,1-4H3
InChIKey
KWTDWRNFYWPVEY-UHFFFAOYSA-N
Compound name
7-(2-methoxyethyl)-1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

350.20663 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.213906 188.6
[M+Na]+ 373.195848 200.0
[M-H]- 349.199354 189.3
[M+NH4]+ 368.240453 197.2
[M+K]+ 389.169788 194.4
[M+H-H2O]+ 333.203890 177.7
[M+HCOO]- 395.204831 202.2
[M+CH3COO]- 409.220481 216.4
[M+Na-2H]- 371.181296 187.8
[M]+ 350.20608142 193.4
[M]- 350.20717858 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.