CID 3109801

304875-63-6

Structural Information

Molecular Formula
C28H49N5O2
SMILES
CCCCCCCCCCCCCCCCN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C
InChI
InChI=1S/C28H49N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-20-23-33-24-25(31(2)28(35)30-26(24)34)29-27(33)32-21-18-16-17-19-22-32/h3-23H2,1-2H3,(H,30,34,35)
InChIKey
RQUHFCIFLMAVCH-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-7-hexadecyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.3886 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.39588 225.6
[M+Na]+ 510.37782 229.0
[M-H]- 486.38132 225.1
[M+NH4]+ 505.42242 228.6
[M+K]+ 526.35176 224.5
[M+H-H2O]+ 470.38586 211.4
[M+HCOO]- 532.38680 235.2
[M+CH3COO]- 546.40245 239.1
[M+Na-2H]- 508.36327 220.3
[M]+ 487.38805 226.7
[M]- 487.38915 226.7
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.