CID 514156

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

Structural Information

Molecular Formula
C17H26N6O3S2
SMILES
CCC(C(=O)N)SC1=NC(=NC2=C1N=CN2CCCCO)SC(CC)C(=O)N
InChI
InChI=1S/C17H26N6O3S2/c1-3-10(13(18)25)27-16-12-15(23(9-20-12)7-5-6-8-24)21-17(22-16)28-11(4-2)14(19)26/h9-11,24H,3-8H2,1-2H3,(H2,18,25)(H2,19,26)
InChIKey
UMANAPXRGFOEOA-UHFFFAOYSA-N
Compound name
2-[2-(1-amino-1-oxobutan-2-yl)sulfanyl-9-(4-hydroxybutyl)purin-6-yl]sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

426.1508 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15808 193.6
[M+Na]+ 449.14002 199.1
[M-H]- 425.14352 190.5
[M+NH4]+ 444.18462 200.3
[M+K]+ 465.11396 193.2
[M+H-H2O]+ 409.14806 186.1
[M+HCOO]- 471.14900 198.1
[M+CH3COO]- 485.16465 228.8
[M+Na-2H]- 447.12547 189.8
[M]+ 426.15025 198.9
[M]- 426.15135 198.9
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.