CID 3061323

78960-43-7

Structural Information

Molecular Formula
C13H19N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC=C)CC(CO)O
InChI
InChI=1S/C13H19N5O4/c1-4-5-14-12-15-10-9(18(12)6-8(20)7-19)11(21)17(3)13(22)16(10)2/h4,8,19-20H,1,5-7H2,2-3H3,(H,14,15)
InChIKey
FFVLCUAKJSUMML-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxypropyl)-1,3-dimethyl-8-(prop-2-enylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.1437 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15098 171.2
[M+Na]+ 332.13292 182.8
[M-H]- 308.13642 169.8
[M+NH4]+ 327.17752 182.9
[M+K]+ 348.10686 177.8
[M+H-H2O]+ 292.14096 163.3
[M+HCOO]- 354.14190 189.3
[M+CH3COO]- 368.15755 206.4
[M+Na-2H]- 330.11837 172.9
[M]+ 309.14315 176.4
[M]- 309.14425 176.4
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.