CID 1081560

476482-53-8

Structural Information

Molecular Formula
C20H23N7O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CCSC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C20H23N7O2S/c1-25-16-15(17(28)24-20(25)29)27(19(23-16)26-9-5-2-6-10-26)11-12-30-18-21-13-7-3-4-8-14(13)22-18/h3-4,7-8H,2,5-6,9-12H2,1H3,(H,21,22)(H,24,28,29)
InChIKey
PXVHOYWIFUXTHQ-UHFFFAOYSA-N
Compound name
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

425.1634 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17068 200.7
[M+Na]+ 448.15262 213.0
[M-H]- 424.15612 203.0
[M+NH4]+ 443.19722 206.8
[M+K]+ 464.12656 203.3
[M+H-H2O]+ 408.16066 191.5
[M+HCOO]- 470.16160 208.1
[M+CH3COO]- 484.17725 208.1
[M+Na-2H]- 446.13807 198.4
[M]+ 425.16285 203.6
[M]- 425.16395 203.6
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.