CID 3110365

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

Structural Information

Molecular Formula
C22H38N4O2S
SMILES
CCCCCCCCCN1C2=C(N=C1SCCCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C22H38N4O2S/c1-4-6-8-10-11-12-14-16-26-18-19(25(3)21(28)24-20(18)27)23-22(26)29-17-15-13-9-7-5-2/h4-17H2,1-3H3,(H,24,27,28)
InChIKey
TXKDZAOZHQOIBA-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-3-methyl-7-nonylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.27155 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.27883 205.7
[M+Na]+ 445.26077 214.4
[M-H]- 421.26427 203.4
[M+NH4]+ 440.30537 214.6
[M+K]+ 461.23471 206.2
[M+H-H2O]+ 405.26881 196.6
[M+HCOO]- 467.26975 216.8
[M+CH3COO]- 481.28540 227.3
[M+Na-2H]- 443.24622 201.6
[M]+ 422.27100 216.8
[M]- 422.27210 216.8
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.