CID 5133834

313470-48-3

Structural Information

Molecular Formula
C16H26N4O3S
SMILES
CCCCCCCSC1=NC2=C(N1CCOC)C(=O)NC(=O)N2C
InChI
InChI=1S/C16H26N4O3S/c1-4-5-6-7-8-11-24-16-17-13-12(20(16)9-10-23-3)14(21)18-15(22)19(13)2/h4-11H2,1-3H3,(H,18,21,22)
InChIKey
LAMPXMVVGPGAEH-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.17258 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17986 183.5
[M+Na]+ 377.16180 194.8
[M-H]- 353.16530 182.3
[M+NH4]+ 372.20640 195.1
[M+K]+ 393.13574 188.5
[M+H-H2O]+ 337.16984 175.5
[M+HCOO]- 399.17078 196.9
[M+CH3COO]- 413.18643 212.0
[M+Na-2H]- 375.14725 182.4
[M]+ 354.17203 194.0
[M]- 354.17313 194.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.