CID 206645

Mdv 2

Structural Information

Molecular Formula
C16H19N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CC3=CN=CC=C3)CC(CO)O
InChI
InChI=1S/C16H19N5O4/c1-19-14-13(15(24)20(2)16(19)25)21(8-11(23)9-22)12(18-14)6-10-4-3-5-17-7-10/h3-5,7,11,22-23H,6,8-9H2,1-2H3
InChIKey
AGBXEAQAOHJACV-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(pyridin-3-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1437 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.15098 181.7
[M+Na]+ 368.13292 193.7
[M-H]- 344.13642 182.3
[M+NH4]+ 363.17752 190.3
[M+K]+ 384.10686 187.6
[M+H-H2O]+ 328.14096 172.0
[M+HCOO]- 390.14190 197.4
[M+CH3COO]- 404.15755 209.8
[M+Na-2H]- 366.11837 183.3
[M]+ 345.14315 187.2
[M]- 345.14425 187.2
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.