CID 3040790

52943-56-3

Structural Information

Molecular Formula
C18H31N5O2
SMILES
CC(C)CCCC(C)N(C)CCN1C=NC2=C1C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C18H31N5O2/c1-13(2)8-7-9-14(3)20(4)10-11-23-12-19-16-15(23)17(24)22(6)18(25)21(16)5/h12-14H,7-11H2,1-6H3
InChIKey
WQKSJHORSUKIFM-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[methyl(6-methylheptan-2-yl)amino]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.24777 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.25505 187.0
[M+Na]+ 372.23699 196.5
[M-H]- 348.24049 188.6
[M+NH4]+ 367.28159 199.0
[M+K]+ 388.21093 193.1
[M+H-H2O]+ 332.24503 177.7
[M+HCOO]- 394.24597 205.5
[M+CH3COO]- 408.26162 224.7
[M+Na-2H]- 370.22244 185.9
[M]+ 349.24722 195.8
[M]- 349.24832 195.8
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.