CID 3110133

7-hexadecyl-3-methyl-8-(3-methyl-butylsulfanyl)-3,7-dihydro-purine-2,6-dione

Structural Information

Molecular Formula
C27H48N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCC(C)C)N(C(=O)NC2=O)C
InChI
InChI=1S/C27H48N4O2S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-31-23-24(30(4)26(33)29-25(23)32)28-27(31)34-21-19-22(2)3/h22H,5-21H2,1-4H3,(H,29,32,33)
InChIKey
LQFYQPOONUCHAS-UHFFFAOYSA-N
Compound name
7-hexadecyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.3498 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.35708 226.4
[M+Na]+ 515.33902 232.4
[M-H]- 491.34252 223.2
[M+NH4]+ 510.38362 232.3
[M+K]+ 531.31296 223.8
[M+H-H2O]+ 475.34706 216.6
[M+HCOO]- 537.34800 234.8
[M+CH3COO]- 551.36365 242.3
[M+Na-2H]- 513.32447 219.1
[M]+ 492.34925 238.6
[M]- 492.35035 238.6
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.