CID 3653315

3-methyl-7-(2-phenoxyethyl)-8-(propylamino)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H21N5O3
SMILES
CCCNC1=NC2=C(N1CCOC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H21N5O3/c1-3-9-18-16-19-14-13(15(23)20-17(24)21(14)2)22(16)10-11-25-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKey
HHEBHGADUJAYLX-UHFFFAOYSA-N
Compound name
3-methyl-7-(2-phenoxyethyl)-8-(propylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

343.16443 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.17171 180.9
[M+Na]+ 366.15365 191.7
[M-H]- 342.15715 183.3
[M+NH4]+ 361.19825 191.2
[M+K]+ 382.12759 185.2
[M+H-H2O]+ 326.16169 170.6
[M+HCOO]- 388.16263 201.1
[M+CH3COO]- 402.17828 212.6
[M+Na-2H]- 364.13910 185.0
[M]+ 343.16388 186.1
[M]- 343.16498 186.1
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.