CID 514159

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

Structural Information

Molecular Formula
C17H26N6O5S2
SMILES
CCC(C(=O)N)SC1=NC(=NC2=C1N=CN2COCC(CO)O)SC(CC)C(=O)N
InChI
InChI=1S/C17H26N6O5S2/c1-3-10(13(18)26)29-16-12-15(21-17(22-16)30-11(4-2)14(19)27)23(7-20-12)8-28-6-9(25)5-24/h7,9-11,24-25H,3-6,8H2,1-2H3,(H2,18,26)(H2,19,27)
InChIKey
IYBYRFDBQOPHAK-UHFFFAOYSA-N
Compound name
2-[2-(1-amino-1-oxobutan-2-yl)sulfanyl-9-(2,3-dihydroxypropoxymethyl)purin-6-yl]sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

458.14062 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.14790 197.2
[M+Na]+ 481.12984 200.8
[M-H]- 457.13334 192.7
[M+NH4]+ 476.17444 201.4
[M+K]+ 497.10378 196.3
[M+H-H2O]+ 441.13788 190.0
[M+HCOO]- 503.13882 199.6
[M+CH3COO]- 517.15447 232.1
[M+Na-2H]- 479.11529 193.3
[M]+ 458.14007 202.8
[M]- 458.14117 202.8
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.