CID 216337

157309-20-1

Structural Information

Molecular Formula
C17H27N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCN(C)C3CCCCC3
InChI
InChI=1S/C17H27N5O2/c1-19(13-8-5-4-6-9-13)10-7-11-22-12-18-15-14(22)16(23)21(3)17(24)20(15)2/h12-13H,4-11H2,1-3H3
InChIKey
YSSDOJFBBPZKBV-UHFFFAOYSA-N
Compound name
7-[3-[cyclohexyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.21646 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.223736 181.2
[M+Na]+ 356.205678 189.9
[M-H]- 332.209184 185.1
[M+NH4]+ 351.250283 193.2
[M+K]+ 372.179618 185.4
[M+H-H2O]+ 316.213720 170.5
[M+HCOO]- 378.214661 199.0
[M+CH3COO]- 392.230311 217.0
[M+Na-2H]- 354.191126 182.0
[M]+ 333.21591142 183.9
[M]- 333.21700858 183.9
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.