CID 16075403

Chembl415060

Structural Information

Molecular Formula
C16H27N9OS
SMILES
CCN(CC)C1=NC(=C2C(=N1)N=C(N2)SCC(=O)NCCCN=C(N)N)C
InChI
InChI=1S/C16H27N9OS/c1-4-25(5-2)15-21-10(3)12-13(23-15)24-16(22-12)27-9-11(26)19-7-6-8-20-14(17)18/h4-9H2,1-3H3,(H,19,26)(H4,17,18,20)(H,21,22,23,24)
InChIKey
PXVSLDKXKCKKMR-UHFFFAOYSA-N
Compound name
N-[3-(diaminomethylideneamino)propyl]-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

393.20593 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.21321 189.7
[M+Na]+ 416.19515 195.1
[M-H]- 392.19865 190.2
[M+NH4]+ 411.23975 198.3
[M+K]+ 432.16909 190.8
[M+H-H2O]+ 376.20319 179.8
[M+HCOO]- 438.20413 206.6
[M+CH3COO]- 452.21978 236.0
[M+Na-2H]- 414.18060 191.0
[M]+ 393.20538 193.0
[M]- 393.20648 193.0
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.