CID 514153

2-[2-(1-carbamoylpropylsulfanyl)-9-(2-hydroxyethoxymethyl)purin-6-yl]sulfanylbutanamide

Structural Information

Molecular Formula
C16H24N6O4S2
SMILES
CCC(C(=O)N)SC1=NC(=NC2=C1N=CN2COCCO)SC(CC)C(=O)N
InChI
InChI=1S/C16H24N6O4S2/c1-3-9(12(17)24)27-15-11-14(22(7-19-11)8-26-6-5-23)20-16(21-15)28-10(4-2)13(18)25/h7,9-10,23H,3-6,8H2,1-2H3,(H2,17,24)(H2,18,25)
InChIKey
YZLDHJYXPDMCPN-UHFFFAOYSA-N
Compound name
2-[2-(1-amino-1-oxobutan-2-yl)sulfanyl-9-(2-hydroxyethoxymethyl)purin-6-yl]sulfanylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.13004 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.13732 192.0
[M+Na]+ 451.11926 197.6
[M-H]- 427.12276 189.0
[M+NH4]+ 446.16386 198.5
[M+K]+ 467.09320 192.4
[M+H-H2O]+ 411.12730 184.6
[M+HCOO]- 473.12824 197.0
[M+CH3COO]- 487.14389 228.2
[M+Na-2H]- 449.10471 189.0
[M]+ 428.12949 198.3
[M]- 428.13059 198.3
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.