CID 1081561

476482-79-8

Structural Information

Molecular Formula
C21H25N7O2S
SMILES
CC1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5N4)C(=O)NC(=O)N3C
InChI
InChI=1S/C21H25N7O2S/c1-13-7-9-27(10-8-13)20-24-17-16(18(29)25-21(30)26(17)2)28(20)11-12-31-19-22-14-5-3-4-6-15(14)23-19/h3-6,13H,7-12H2,1-2H3,(H,22,23)(H,25,29,30)
InChIKey
QGNFHRRZMVILLJ-UHFFFAOYSA-N
Compound name
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.17905 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.18633 206.6
[M+Na]+ 462.16827 219.1
[M-H]- 438.17177 209.1
[M+NH4]+ 457.21287 212.3
[M+K]+ 478.14221 209.2
[M+H-H2O]+ 422.17631 197.4
[M+HCOO]- 484.17725 213.5
[M+CH3COO]- 498.19290 213.8
[M+Na-2H]- 460.15372 202.9
[M]+ 439.17850 210.1
[M]- 439.17960 210.1
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.