CID 3123487

296244-46-7

Structural Information

Molecular Formula
C21H36N4O3S
SMILES
CCCCCCCCCCCCSC1=NC2=C(N1CCOC)C(=O)NC(=O)N2C
InChI
InChI=1S/C21H36N4O3S/c1-4-5-6-7-8-9-10-11-12-13-16-29-21-22-18-17(25(21)14-15-28-3)19(26)23-20(27)24(18)2/h4-16H2,1-3H3,(H,23,26,27)
InChIKey
WSLKSEYBXLFYTN-UHFFFAOYSA-N
Compound name
8-dodecylsulfanyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.25082 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.25810 204.3
[M+Na]+ 447.24004 213.2
[M-H]- 423.24354 202.2
[M+NH4]+ 442.28464 213.0
[M+K]+ 463.21398 205.8
[M+H-H2O]+ 407.24808 195.3
[M+HCOO]- 469.24902 216.0
[M+CH3COO]- 483.26467 226.4
[M+Na-2H]- 445.22549 200.9
[M]+ 424.25027 216.4
[M]- 424.25137 216.4
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.