CID 3073501

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

Structural Information

Molecular Formula
C25H31N5O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)CCC3=CC=C(C=C3)N)NC(=N2)C45CC6CC(C4)CC5C6
InChI
InChI=1S/C25H31N5O2/c1-2-8-29-21-20(22(31)30(24(29)32)9-7-15-3-5-19(26)6-4-15)27-23(28-21)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
LLGYAEHPYWPLEC-UHFFFAOYSA-N
Compound name
1-[2-(4-aminophenyl)ethyl]-3-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

0
References

2
Patents

433.24777 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.25505 192.8
[M+Na]+ 456.23699 199.2
[M-H]- 432.24049 193.1
[M+NH4]+ 451.28159 209.4
[M+K]+ 472.21093 192.1
[M+H-H2O]+ 416.24503 183.8
[M+HCOO]- 478.24597 200.3
[M+CH3COO]- 492.26162 199.6
[M+Na-2H]- 454.22244 193.3
[M]+ 433.24722 198.2
[M]- 433.24832 198.2
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

patents stripe