CID 3069973

1,7-dimethyl-8-homoveratrylimidazo(1,2-f)xanthine

Structural Information

Molecular Formula
C19H21N5O4
SMILES
CC1=CN2C3=C(N=C2N1CCC4=CC(=C(C=C4)OC)OC)N(C(=O)NC3=O)C
InChI
InChI=1S/C19H21N5O4/c1-11-10-24-15-16(22(2)19(26)21-17(15)25)20-18(24)23(11)8-7-12-5-6-13(27-3)14(9-12)28-4/h5-6,9-10H,7-8H2,1-4H3,(H,21,25,26)
InChIKey
MNZJVZXHIUPKLT-UHFFFAOYSA-N
Compound name
6-[2-(3,4-dimethoxyphenyl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.15936 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16664 192.9
[M+Na]+ 406.14858 208.7
[M+NH4]+ 401.19318 197.2
[M+K]+ 422.12252 206.3
[M-H]- 382.15208 193.4
[M+Na-2H]- 404.13403 196.8
[M]+ 383.15881 195.2
[M]- 383.15991 195.2
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

No patent data available for this compound.