CID 5216360

1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H27N5O3
SMILES
CCCCCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCOCC3
InChI
InChI=1S/C17H27N5O3/c1-4-5-6-7-22-13(12-21-8-10-25-11-9-21)18-15-14(22)16(23)20(3)17(24)19(15)2/h4-12H2,1-3H3
InChIKey
HUERJOWWSDENQL-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7-pentylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.2114 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.21868 188.0
[M+Na]+ 372.20062 198.3
[M-H]- 348.20412 190.0
[M+NH4]+ 367.24522 196.4
[M+K]+ 388.17456 193.7
[M+H-H2O]+ 332.20866 177.2
[M+HCOO]- 394.20960 201.9
[M+CH3COO]- 408.22525 215.3
[M+Na-2H]- 370.18607 187.8
[M]+ 349.21085 192.8
[M]- 349.21195 192.8
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.