CID 3137694

8-(2,3-dihydroxypropylsulfanyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

Structural Information

Molecular Formula
C13H18N4O4S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(CO)O)CC=C
InChI
InChI=1S/C13H18N4O4S/c1-4-5-17-9-10(14-12(17)22-7-8(19)6-18)15(2)13(21)16(3)11(9)20/h4,8,18-19H,1,5-7H2,2-3H3
InChIKey
CLEBXBBNWSTQEX-UHFFFAOYSA-N
Compound name
8-(2,3-dihydroxypropylsulfanyl)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1049 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11218 173.4
[M+Na]+ 349.09412 185.9
[M-H]- 325.09762 171.9
[M+NH4]+ 344.13872 185.4
[M+K]+ 365.06806 180.0
[M+H-H2O]+ 309.10216 166.8
[M+HCOO]- 371.10310 185.5
[M+CH3COO]- 385.11875 204.6
[M+Na-2H]- 347.07957 171.8
[M]+ 326.10435 181.6
[M]- 326.10545 181.6
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.