CID 514151

2-[2-(2-amino-2-oxo-ethyl)sulfanyl-9-(2-hydroxyethoxymethyl)purin-6-yl]sulfanylacetamide

Structural Information

Molecular Formula
C12H16N6O4S2
SMILES
C1=NC2=C(N1COCCO)N=C(N=C2SCC(=O)N)SCC(=O)N
InChI
InChI=1S/C12H16N6O4S2/c13-7(20)3-23-11-9-10(16-12(17-11)24-4-8(14)21)18(5-15-9)6-22-2-1-19/h5,19H,1-4,6H2,(H2,13,20)(H2,14,21)
InChIKey
LLQPOASFEJBSCV-UHFFFAOYSA-N
Compound name
2-[2-(2-amino-2-oxoethyl)sulfanyl-9-(2-hydroxyethoxymethyl)purin-6-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.06744 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.07472 175.5
[M+Na]+ 395.05666 183.7
[M-H]- 371.06016 173.0
[M+NH4]+ 390.10126 184.4
[M+K]+ 411.03060 178.0
[M+H-H2O]+ 355.06470 168.3
[M+HCOO]- 417.06564 183.9
[M+CH3COO]- 431.08129 215.1
[M+Na-2H]- 393.04211 175.6
[M]+ 372.06689 181.5
[M]- 372.06799 181.5
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.