CID 802748

3-((3-methyl-2,6-dioxo-7-propyl-2,3,6,7-tetrahydro-1h-purin-8-yl)thio)propanoic acid

Structural Information

Molecular Formula
C12H16N4O4S
SMILES
CCCN1C2=C(N=C1SCCC(=O)O)N(C(=O)NC2=O)C
InChI
InChI=1S/C12H16N4O4S/c1-3-5-16-8-9(15(2)11(20)14-10(8)19)13-12(16)21-6-4-7(17)18/h3-6H2,1-2H3,(H,17,18)(H,14,19,20)
InChIKey
GJOQWJLUCLPHNN-UHFFFAOYSA-N
Compound name
3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.08923 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.096506 168.9
[M+Na]+ 335.078448 181.1
[M-H]- 311.081954 167.2
[M+NH4]+ 330.123053 181.2
[M+K]+ 351.052388 175.4
[M+H-H2O]+ 295.086490 162.1
[M+HCOO]- 357.087431 181.4
[M+CH3COO]- 371.103081 200.4
[M+Na-2H]- 333.063896 168.5
[M]+ 312.08868142 176.4
[M]- 312.08977858 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.