CID 3110132

330181-96-9

Structural Information

Molecular Formula
C27H48N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C27H48N4O2S/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-24(30(3)26(33)29-25(23)32)28-27(31)34-22-20-7-5-2/h4-22H2,1-3H3,(H,29,32,33)
InChIKey
IUIIGLPLZARYNK-UHFFFAOYSA-N
Compound name
7-hexadecyl-3-methyl-8-pentylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.3498 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.357076 225.9
[M+Na]+ 515.339018 232.3
[M-H]- 491.342524 222.6
[M+NH4]+ 510.383623 231.8
[M+K]+ 531.312958 223.0
[M+H-H2O]+ 475.347060 215.9
[M+HCOO]- 537.348001 235.4
[M+CH3COO]- 551.363651 241.5
[M+Na-2H]- 513.324466 219.6
[M]+ 492.34925142 238.6
[M]- 492.35034858 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.