CID 3073502

3-(3-aminophenethyl)-8-dicyclopropylmethyl-1-propylxanthine

Structural Information

Molecular Formula
C23H29N5O2
SMILES
CCCN1C(=O)C2=C(N=C(N2)C(C3CC3)C4CC4)N(C1=O)CCC5=CC=C(C=C5)N
InChI
InChI=1S/C23H29N5O2/c1-2-12-28-22(29)19-21(26-20(25-19)18(15-5-6-15)16-7-8-16)27(23(28)30)13-11-14-3-9-17(24)10-4-14/h3-4,9-10,15-16,18H,2,5-8,11-13,24H2,1H3,(H,25,26)
InChIKey
KAXAWBLMJOQZRW-UHFFFAOYSA-N
Compound name
3-[2-(4-aminophenyl)ethyl]-8-(dicyclopropylmethyl)-1-propyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

407.23212 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.23940 174.3
[M+Na]+ 430.22134 188.9
[M+NH4]+ 425.26594 180.5
[M+K]+ 446.19528 187.6
[M-H]- 406.22484 190.0
[M+Na-2H]- 428.20679 185.3
[M]+ 407.23157 182.7
[M]- 407.23267 182.7
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