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

29
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

literature stripe

Patent stripe

patents stripe