CID 16075400

Acetamide, n-(3-aminopropyl)-2-[[2-(diethylamino)-9-[2-(diethylamino)ethyl]-6-methyl-9h-purin-8-yl]thio]-

Structural Information

Molecular Formula
C21H38N8OS
SMILES
CCN(CC)CCN1C2=NC(=NC(=C2N=C1SCC(=O)NCCCN)C)N(CC)CC
InChI
InChI=1S/C21H38N8OS/c1-6-27(7-2)13-14-29-19-18(16(5)24-20(26-19)28(8-3)9-4)25-21(29)31-15-17(30)23-12-10-11-22/h6-15,22H2,1-5H3,(H,23,30)
InChIKey
IGZJQSOEAAMARZ-UHFFFAOYSA-N
Compound name
N-(3-aminopropyl)-2-[2-(diethylamino)-9-[2-(diethylamino)ethyl]-6-methylpurin-8-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

450.28894 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.29622 211.4
[M+Na]+ 473.27816 216.3
[M-H]- 449.28166 213.0
[M+NH4]+ 468.32276 219.2
[M+K]+ 489.25210 212.3
[M+H-H2O]+ 433.28620 200.7
[M+HCOO]- 495.28714 227.4
[M+CH3COO]- 509.30279 250.2
[M+Na-2H]- 471.26361 209.7
[M]+ 450.28839 220.9
[M]- 450.28949 220.9
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.