CID 514154

Acetamide, 2,2'-[[9-(4-hydroxybutyl)-9h-purine-2,6-diyl]bis(thio)]bis-

Structural Information

Molecular Formula
C13H18N6O3S2
SMILES
C1=NC2=C(N1CCCCO)N=C(N=C2SCC(=O)N)SCC(=O)N
InChI
InChI=1S/C13H18N6O3S2/c14-8(21)5-23-12-10-11(17-13(18-12)24-6-9(15)22)19(7-16-10)3-1-2-4-20/h7,20H,1-6H2,(H2,14,21)(H2,15,22)
InChIKey
TUYHZCOCHPVIQA-UHFFFAOYSA-N
Compound name
2-[2-(2-amino-2-oxoethyl)sulfanyl-9-(4-hydroxybutyl)purin-6-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.0882 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.09548 177.2
[M+Na]+ 393.07742 185.4
[M-H]- 369.08092 174.6
[M+NH4]+ 388.12202 186.4
[M+K]+ 409.05136 178.8
[M+H-H2O]+ 353.08546 169.9
[M+HCOO]- 415.08640 185.0
[M+CH3COO]- 429.10205 215.7
[M+Na-2H]- 391.06287 176.4
[M]+ 370.08765 182.2
[M]- 370.08875 182.2
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.