CID 853503

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

Structural Information

Molecular Formula
C14H21N5O3
SMILES
CCN1C(=NC2=C1C(=O)N(C(=O)N2C)C)CN3CCOCC3
InChI
InChI=1S/C14H21N5O3/c1-4-19-10(9-18-5-7-22-8-6-18)15-12-11(19)13(20)17(3)14(21)16(12)2/h4-9H2,1-3H3
InChIKey
LLDTTYKVDVOEIZ-UHFFFAOYSA-N
Compound name
7-ethyl-1,3-dimethyl-8-(morpholin-4-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.16443 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.17171 174.8
[M+Na]+ 330.15365 186.6
[M-H]- 306.15715 177.4
[M+NH4]+ 325.19825 185.0
[M+K]+ 346.12759 182.5
[M+H-H2O]+ 290.16169 164.6
[M+HCOO]- 352.16263 189.7
[M+CH3COO]- 366.17828 206.5
[M+Na-2H]- 328.13910 176.1
[M]+ 307.16388 178.7
[M]- 307.16498 178.7
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.