CID 16066736

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

Structural Information

Molecular Formula
C20H36N8OS
SMILES
CCN(CC)C1=NC(=C2C(=N1)N(C(=N2)SCC(=O)NCCCN)CCCN(C)C)C
InChI
InChI=1S/C20H36N8OS/c1-6-27(7-2)19-23-15(3)17-18(25-19)28(13-9-12-26(4)5)20(24-17)30-14-16(29)22-11-8-10-21/h6-14,21H2,1-5H3,(H,22,29)
InChIKey
AGEIWONBDYYJIU-UHFFFAOYSA-N
Compound name
N-(3-aminopropyl)-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

436.2733 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.28058 207.4
[M+Na]+ 459.26252 212.8
[M-H]- 435.26602 209.2
[M+NH4]+ 454.30712 215.8
[M+K]+ 475.23646 209.0
[M+H-H2O]+ 419.27056 196.9
[M+HCOO]- 481.27150 223.7
[M+CH3COO]- 495.28715 247.4
[M+Na-2H]- 457.24797 206.1
[M]+ 436.27275 216.5
[M]- 436.27385 216.5
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.