CID 3069979

1h-imidazo(2,1-f)purine-2,4(3h,8h)-dione, 8-butyl-1-methyl-7-phenyl-6-(piperidinomethyl)-, monohydrobromide

Structural Information

Molecular Formula
C24H30N6O2
SMILES
CCCCN1C(=C(N2C1=NC3=C2C(=O)NC(=O)N3C)CN4CCCCC4)C5=CC=CC=C5
InChI
InChI=1S/C24H30N6O2/c1-3-4-15-29-19(17-11-7-5-8-12-17)18(16-28-13-9-6-10-14-28)30-20-21(25-23(29)30)27(2)24(32)26-22(20)31/h5,7-8,11-12H,3-4,6,9-10,13-16H2,1-2H3,(H,26,31,32)
InChIKey
ZFQRFZXUPINCLJ-UHFFFAOYSA-N
Compound name
6-butyl-4-methyl-7-phenyl-8-(piperidin-1-ylmethyl)purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.243 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.250276 210.5
[M+Na]+ 457.232218 220.9
[M-H]- 433.235724 214.4
[M+NH4]+ 452.276823 217.0
[M+K]+ 473.206158 211.4
[M+H-H2O]+ 417.240260 198.3
[M+HCOO]- 479.241201 222.8
[M+CH3COO]- 493.256851 217.7
[M+Na-2H]- 455.217666 207.5
[M]+ 434.24245142 213.0
[M]- 434.24354858 213.0
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.