CID 16075401

Acetamide, n-(2-aminoethyl)-2-[[2-(diethylamino)-9-[3-(dimethylamino)propyl]-6-methyl-9h-purin-8-yl]thio]-

Structural Information

Molecular Formula
C19H34N8OS
SMILES
CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCN)CCCN(C)C)C
InChI
InChI=1S/C19H34N8OS/c1-6-26(7-2)18-22-14(3)16-17(24-18)27(12-8-11-25(4)5)19(23-16)29-13-15(28)21-10-9-20/h6-13,20H2,1-5H3,(H,21,28)
InChIKey
KAONJZYCGGTWFJ-UHFFFAOYSA-N
Compound name
N-(2-aminoethyl)-2-[2-(diethylamino)-9-[3-(dimethylamino)propyl]-6-methylpurin-8-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.25763 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.26491 203.3
[M+Na]+ 445.24685 209.2
[M-H]- 421.25035 205.3
[M+NH4]+ 440.29145 212.3
[M+K]+ 461.22079 205.6
[M+H-H2O]+ 405.25489 193.0
[M+HCOO]- 467.25583 220.0
[M+CH3COO]- 481.27148 244.6
[M+Na-2H]- 443.23230 202.5
[M]+ 422.25708 212.2
[M]- 422.25818 212.2
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.