CID 3110146

8-(heptylsulfanyl)-7-hexadecyl-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C29H52N4O2S
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1SCCCCCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C29H52N4O2S/c1-4-6-8-10-11-12-13-14-15-16-17-18-19-21-23-33-25-26(32(3)28(35)31-27(25)34)30-29(33)36-24-22-20-9-7-5-2/h4-24H2,1-3H3,(H,31,34,35)
InChIKey
YRRVZTCQTDAWQK-UHFFFAOYSA-N
Compound name
8-heptylsulfanyl-7-hexadecyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.3811 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.38838 233.8
[M+Na]+ 543.37032 239.2
[M-H]- 519.37382 230.1
[M+NH4]+ 538.41492 238.6
[M+K]+ 559.34426 229.6
[M+H-H2O]+ 503.37836 223.4
[M+HCOO]- 565.37930 242.6
[M+CH3COO]- 579.39495 247.1
[M+Na-2H]- 541.35577 226.6
[M]+ 520.38055 247.1
[M]- 520.38165 247.1
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.