CID 3073500

3-(4-aminophenethyl)-8-(3-noradamantyl)-1-propylxanthine

Structural Information

Molecular Formula
C25H31N5O2
SMILES
CCCN1C(=O)C2=C(N=C(N2)C34CC5CC(C3)CC4C5)N(C1=O)CCC6=CC=C(C=C6)N
InChI
InChI=1S/C25H31N5O2/c1-2-8-30-22(31)20-21(29(24(30)32)9-7-15-3-5-19(26)6-4-15)28-23(27-20)25-13-16-10-17(14-25)12-18(25)11-16/h3-6,16-18H,2,7-14,26H2,1H3,(H,27,28)
InChIKey
WIQUEWXPOAOPDO-UHFFFAOYSA-N
Compound name
3-[2-(4-aminophenyl)ethyl]-1-propyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

433.24777 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.25505 197.7
[M+Na]+ 456.23699 208.6
[M+NH4]+ 451.28159 206.9
[M+K]+ 472.21093 204.9
[M-H]- 432.24049 197.8
[M+Na-2H]- 454.22244 195.5
[M]+ 433.24722 199.2
[M]- 433.24832 199.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe