CID 2857635

331675-15-1

Structural Information

Molecular Formula
C20H24ClN5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCCCC3)CC(COC4=CC=C(C=C4)Cl)O
InChI
InChI=1S/C20H24ClN5O4/c1-24-17-16(18(28)23-20(24)29)26(19(22-17)25-9-3-2-4-10-25)11-14(27)12-30-15-7-5-13(21)6-8-15/h5-8,14,27H,2-4,9-12H2,1H3,(H,23,28,29)
InChIKey
NGXFCLGZSLACPB-UHFFFAOYSA-N
Compound name
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methyl-8-piperidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.15167 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.15895 200.5
[M+Na]+ 456.14089 209.2
[M-H]- 432.14439 202.5
[M+NH4]+ 451.18549 205.3
[M+K]+ 472.11483 201.5
[M+H-H2O]+ 416.14893 189.0
[M+HCOO]- 478.14987 207.0
[M+CH3COO]- 492.16552 207.3
[M+Na-2H]- 454.12634 199.1
[M]+ 433.15112 202.5
[M]- 433.15222 202.5
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.