CID 1089298

476482-54-9

Structural Information

Molecular Formula
C20H23N7O2S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCC3)CCSC4=NC5=CC=CC=C5N4
InChI
InChI=1S/C20H23N7O2S/c1-24-16-15(17(28)25(2)20(24)29)27(19(23-16)26-9-5-6-10-26)11-12-30-18-21-13-7-3-4-8-14(13)22-18/h3-4,7-8H,5-6,9-12H2,1-2H3,(H,21,22)
InChIKey
NGGNGATYALLBCX-UHFFFAOYSA-N
Compound name
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.1634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.17068 200.3
[M+Na]+ 448.15262 215.1
[M+NH4]+ 443.19722 205.3
[M+K]+ 464.12656 212.2
[M-H]- 424.15612 202.3
[M+Na-2H]- 446.13807 204.5
[M]+ 425.16285 203.3
[M]- 425.16395 203.3
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.