CID 2986976

7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C16H25N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN3CCCCC3)CCCO
InChI
InChI=1S/C16H25N5O3/c1-18-14-13(15(23)19(2)16(18)24)21(9-6-10-22)12(17-14)11-20-7-4-3-5-8-20/h22H,3-11H2,1-2H3
InChIKey
YLLQCZMLDPISGN-UHFFFAOYSA-N
Compound name
7-(3-hydroxypropyl)-1,3-dimethyl-8-(piperidin-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.19574 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20302 183.0
[M+Na]+ 358.18496 193.1
[M-H]- 334.18846 183.3
[M+NH4]+ 353.22956 192.6
[M+K]+ 374.15890 187.1
[M+H-H2O]+ 318.19300 172.7
[M+HCOO]- 380.19394 196.7
[M+CH3COO]- 394.20959 209.9
[M+Na-2H]- 356.17041 182.8
[M]+ 335.19519 185.2
[M]- 335.19629 185.2
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.