CID 3807633

371959-53-4

Structural Information

Molecular Formula
C18H30N4O3S
SMILES
CCCCCCCCCSC1=NC2=C(N1CCOC)C(=O)NC(=O)N2C
InChI
InChI=1S/C18H30N4O3S/c1-4-5-6-7-8-9-10-13-26-18-19-15-14(22(18)11-12-25-3)16(23)20-17(24)21(15)2/h4-13H2,1-3H3,(H,20,23,24)
InChIKey
YEHQNLUOIJXJJI-UHFFFAOYSA-N
Compound name
7-(2-methoxyethyl)-3-methyl-8-nonylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.20386 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21114 191.9
[M+Na]+ 405.19308 202.2
[M-H]- 381.19658 190.3
[M+NH4]+ 400.23768 202.3
[M+K]+ 421.16702 195.5
[M+H-H2O]+ 365.20112 183.5
[M+HCOO]- 427.20206 204.6
[M+CH3COO]- 441.21771 217.8
[M+Na-2H]- 403.17853 189.9
[M]+ 382.20331 203.0
[M]- 382.20441 203.0
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.