CID 3126114

332103-69-2

Structural Information

Molecular Formula
C18H29N5O4
SMILES
CC(C)OCC(CN1C2=C(N=C1N3CCCCCC3)N(C(=O)NC2=O)C)O
InChI
InChI=1S/C18H29N5O4/c1-12(2)27-11-13(24)10-23-14-15(21(3)18(26)20-16(14)25)19-17(23)22-8-6-4-5-7-9-22/h12-13,24H,4-11H2,1-3H3,(H,20,25,26)
InChIKey
SZVLUJRZRUKFJN-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-7-(2-hydroxy-3-propan-2-yloxypropyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.22195 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.22923 189.4
[M+Na]+ 402.21117 195.8
[M-H]- 378.21467 190.1
[M+NH4]+ 397.25577 195.8
[M+K]+ 418.18511 195.5
[M+H-H2O]+ 362.21921 177.7
[M+HCOO]- 424.22015 199.5
[M+CH3COO]- 438.23580 215.9
[M+Na-2H]- 400.19662 187.0
[M]+ 379.22140 187.6
[M]- 379.22250 187.6
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.