CID 448974

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

Structural Information

Molecular Formula
C18H22FN5O2
SMILES
CCCCN1C(=NC2=C(N=C(N=C21)F)N)CC3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C18H22FN5O2/c1-4-5-8-24-14(21-15-16(20)22-18(19)23-17(15)24)10-11-9-12(25-2)6-7-13(11)26-3/h6-7,9H,4-5,8,10H2,1-3H3,(H2,20,22,23)
InChIKey
PASRTKOWXJDFFV-UHFFFAOYSA-N
Compound name
9-butyl-8-[(2,5-dimethoxyphenyl)methyl]-2-fluoropurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

16
Patents

359.17575 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18303 187.5
[M+Na]+ 382.16497 199.0
[M-H]- 358.16847 189.6
[M+NH4]+ 377.20957 198.1
[M+K]+ 398.13891 192.8
[M+H-H2O]+ 342.17301 176.1
[M+HCOO]- 404.17395 206.7
[M+CH3COO]- 418.18960 220.2
[M+Na-2H]- 380.15042 189.1
[M]+ 359.17520 193.4
[M]- 359.17630 193.4
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