CID 514157

2,2'-[{9-[(2,3-dihydroxypropoxy)methyl]-9h-purine-2,6-diyl}bis(thio)]diacetamide

Structural Information

Molecular Formula
C13H18N6O5S2
SMILES
C1=NC2=C(N1COCC(CO)O)N=C(N=C2SCC(=O)N)SCC(=O)N
InChI
InChI=1S/C13H18N6O5S2/c14-8(22)3-25-12-10-11(17-13(18-12)26-4-9(15)23)19(5-16-10)6-24-2-7(21)1-20/h5,7,20-21H,1-4,6H2,(H2,14,22)(H2,15,23)
InChIKey
SWKQVEMSJFWQCS-UHFFFAOYSA-N
Compound name
2-[2-(2-amino-2-oxoethyl)sulfanyl-9-(2,3-dihydroxypropoxymethyl)purin-6-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.078 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.08528 181.1
[M+Na]+ 425.06722 187.4
[M-H]- 401.07072 177.1
[M+NH4]+ 420.11182 187.8
[M+K]+ 441.04116 182.1
[M+H-H2O]+ 385.07526 174.1
[M+HCOO]- 447.07620 186.9
[M+CH3COO]- 461.09185 219.1
[M+Na-2H]- 423.05267 180.3
[M]+ 402.07745 186.4
[M]- 402.07855 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.