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]+ 310.150976 171.2
[M+Na]+ 332.132918 182.8
[M-H]- 308.136424 169.8
[M+NH4]+ 327.177523 182.9
[M+K]+ 348.106858 177.8
[M+H-H2O]+ 292.140960 163.3
[M+HCOO]- 354.141901 189.3
[M+CH3COO]- 368.157551 206.4
[M+Na-2H]- 330.118366 172.9
[M]+ 309.14315142 176.4
[M]- 309.14424858 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.