CID 16075402

Chembl225456

Structural Information

Molecular Formula
C15H25N9OS
SMILES
CCN(CC)C1=NC(=C2C(=N1)N=C(N2)SCC(=O)NCCN=C(N)N)C
InChI
InChI=1S/C15H25N9OS/c1-4-24(5-2)14-20-9(3)11-12(22-14)23-15(21-11)26-8-10(25)18-6-7-19-13(16)17/h4-8H2,1-3H3,(H,18,25)(H4,16,17,19)(H,20,21,22,23)
InChIKey
DVZZNEALFSVUCT-UHFFFAOYSA-N
Compound name
N-[2-(diaminomethylideneamino)ethyl]-2-[[2-(diethylamino)-6-methyl-7H-purin-8-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.19028 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.19756 185.8
[M+Na]+ 402.17950 191.7
[M-H]- 378.18300 186.5
[M+NH4]+ 397.22410 195.0
[M+K]+ 418.15344 187.5
[M+H-H2O]+ 362.18754 176.1
[M+HCOO]- 424.18848 203.0
[M+CH3COO]- 438.20413 233.1
[M+Na-2H]- 400.16495 187.4
[M]+ 379.18973 188.7
[M]- 379.19083 188.7
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.