CID 3107930

8-(azepan-1-yl)-7-(3-(4-chlorophenoxy)-2-hydroxypropyl)-3-methyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C21H26ClN5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCCC3)CC(COC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C21H26ClN5O4/c1-25-18-17(19(29)24-21(25)30)27(20(23-18)26-10-4-2-3-5-11-26)12-15(28)13-31-16-8-6-14(22)7-9-16/h6-9,15,28H,2-5,10-13H2,1H3,(H,24,29,30)
InChIKey
LPKAXRDCCFUYHQ-UHFFFAOYSA-N
Compound name
8-(azepan-1-yl)-7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.16733 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.17461 204.3
[M+Na]+ 470.15655 212.9
[M-H]- 446.16005 207.7
[M+NH4]+ 465.20115 208.7
[M+K]+ 486.13049 210.2
[M+H-H2O]+ 430.16459 190.9
[M+HCOO]- 492.16553 211.1
[M+CH3COO]- 506.18118 210.8
[M+Na-2H]- 468.14200 202.4
[M]+ 447.16678 203.6
[M]- 447.16788 203.6
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.