CID 514155

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

Structural Information

Molecular Formula
C15H22N6O3S2
SMILES
CC(C(=O)N)SC1=NC(=NC2=C1N=CN2CCCCO)SC(C)C(=O)N
InChI
InChI=1S/C15H22N6O3S2/c1-8(11(16)23)25-14-10-13(21(7-18-10)5-3-4-6-22)19-15(20-14)26-9(2)12(17)24/h7-9,22H,3-6H2,1-2H3,(H2,16,23)(H2,17,24)
InChIKey
OVXLPODCXYACJA-UHFFFAOYSA-N
Compound name
2-[2-(1-amino-1-oxopropan-2-yl)sulfanyl-9-(4-hydroxybutyl)purin-6-yl]sulfanylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.11948 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.12676 186.0
[M+Na]+ 421.10870 192.4
[M-H]- 397.11220 183.2
[M+NH4]+ 416.15330 193.8
[M+K]+ 437.08264 186.8
[M+H-H2O]+ 381.11674 178.8
[M+HCOO]- 443.11768 191.1
[M+CH3COO]- 457.13333 223.2
[M+Na-2H]- 419.09415 182.8
[M]+ 398.11893 190.6
[M]- 398.12003 190.6
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.