CID 3110131

370077-96-6

Structural Information

Molecular Formula
C26H46N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SC(C)CC)N(C(=O)NC2=O)C
InChI
InChI=1S/C26H46N4O2S/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-22-23(27-26(30)33-21(3)6-2)29(4)25(32)28-24(22)31/h21H,5-20H2,1-4H3,(H,28,31,32)
InChIKey
XGEQALSXUGXQGY-UHFFFAOYSA-N
Compound name
8-butan-2-ylsulfanyl-7-hexadecyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.33414 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.341416 222.4
[M+Na]+ 501.323358 228.9
[M-H]- 477.326864 219.4
[M+NH4]+ 496.367963 228.8
[M+K]+ 517.297298 220.4
[M+H-H2O]+ 461.331400 212.8
[M+HCOO]- 523.332341 231.1
[M+CH3COO]- 537.347991 239.5
[M+Na-2H]- 499.308806 215.5
[M]+ 478.33359142 234.2
[M]- 478.33468858 234.2
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.