CID 514152

Propanamide, 2,2'-[[9-[(2-hydroxyethoxy)methyl]-9h-purine-2,6-diyl]bis(thio)]bis-

Structural Information

Molecular Formula
C14H20N6O4S2
SMILES
CC(C(=O)N)SC1=NC(=NC2=C1N=CN2COCCO)SC(C)C(=O)N
InChI
InChI=1S/C14H20N6O4S2/c1-7(10(15)22)25-13-9-12(20(5-17-9)6-24-4-3-21)18-14(19-13)26-8(2)11(16)23/h5,7-8,21H,3-4,6H2,1-2H3,(H2,15,22)(H2,16,23)
InChIKey
CEPAJSNEGCSFDU-UHFFFAOYSA-N
Compound name
2-[2-(1-amino-1-oxopropan-2-yl)sulfanyl-9-(2-hydroxyethoxymethyl)purin-6-yl]sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.09875 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.10603 184.4
[M+Na]+ 423.08797 190.8
[M-H]- 399.09147 181.8
[M+NH4]+ 418.13257 192.0
[M+K]+ 439.06191 186.0
[M+H-H2O]+ 383.09601 177.3
[M+HCOO]- 445.09695 190.0
[M+CH3COO]- 459.11260 222.6
[M+Na-2H]- 421.07342 182.1
[M]+ 400.09820 190.0
[M]- 400.09930 190.0
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.