CID 4681033

476482-41-4

Structural Information

Molecular Formula
C26H28N8O2S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CC4=CC=CC=C4)CCSC5=NC6=CC=CC=C6N5
InChI
InChI=1S/C26H28N8O2S/c1-31-22-21(23(35)30-26(31)36)34(15-16-37-24-27-19-9-5-6-10-20(19)28-24)25(29-22)33-13-11-32(12-14-33)17-18-7-3-2-4-8-18/h2-10H,11-17H2,1H3,(H,27,28)(H,30,35,36)
InChIKey
AJPGHZCUNUOXIE-UHFFFAOYSA-N
Compound name
7-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-8-(4-benzylpiperazin-1-yl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.20557 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.21285 222.1
[M+Na]+ 539.19479 233.3
[M-H]- 515.19829 226.2
[M+NH4]+ 534.23939 222.7
[M+K]+ 555.16873 221.7
[M+H-H2O]+ 499.20283 211.1
[M+HCOO]- 561.20377 227.2
[M+CH3COO]- 575.21942 227.2
[M+Na-2H]- 537.18024 218.4
[M]+ 516.20502 224.7
[M]- 516.20612 224.7
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.