CID 5289232

8-(2,5-dimethoxy-benzyl)-2-fluoro-9-pent-9h-purin-6-ylamine

Structural Information

Molecular Formula
C19H20FN5O2
SMILES
COC1=CC(=C(C=C1)OC)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N
InChI
InChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
InChIKey
RMOYVWKKOKERSW-UHFFFAOYSA-N
Compound name
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

369.1601 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16738 183.5
[M+Na]+ 392.14932 195.4
[M-H]- 368.15282 181.6
[M+NH4]+ 387.19392 191.2
[M+K]+ 408.12326 187.5
[M+H-H2O]+ 352.15736 165.5
[M+HCOO]- 414.15830 196.1
[M+CH3COO]- 428.17395 225.3
[M+Na-2H]- 390.13477 183.3
[M]+ 369.15955 182.0
[M]- 369.16065 182.0
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.