CID 3110366

3-methyl-7-nonyl-8-octylsulfanyl-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C23H40N4O2S
SMILES
CCCCCCCCCN1C2=C(N=C1SCCCCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C23H40N4O2S/c1-4-6-8-10-12-13-15-17-27-19-20(26(3)22(29)25-21(19)28)24-23(27)30-18-16-14-11-9-7-5-2/h4-18H2,1-3H3,(H,25,28,29)
InChIKey
PULPXYOISJSLKT-UHFFFAOYSA-N
Compound name
3-methyl-7-nonyl-8-octylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.2872 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.29448 209.8
[M+Na]+ 459.27642 218.0
[M-H]- 435.27992 207.3
[M+NH4]+ 454.32102 218.1
[M+K]+ 475.25036 209.6
[M+H-H2O]+ 419.28446 200.5
[M+HCOO]- 481.28540 220.6
[M+CH3COO]- 495.30105 230.1
[M+Na-2H]- 457.26187 205.2
[M]+ 436.28665 221.2
[M]- 436.28775 221.2
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.