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

14
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.