CID 448972

8-(2-chloro-3,4,5-trimethoxy-benzyl)-2-fluoro-9-pent-4-ylnyl-9h-purin-6-ylamine

Structural Information

Molecular Formula
C20H21ClFN5O3
SMILES
COC1=C(C(=C(C(=C1)CC2=NC3=C(N=C(N=C3N2CCCC#C)F)N)Cl)OC)OC
InChI
InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)
InChIKey
KCIOVTSUEXGUFJ-UHFFFAOYSA-N
Compound name
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

842
Patents

433.13168 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.13896 195.0
[M+Na]+ 456.12090 208.3
[M-H]- 432.12440 193.5
[M+NH4]+ 451.16550 201.6
[M+K]+ 472.09484 200.1
[M+H-H2O]+ 416.12894 177.6
[M+HCOO]- 478.12988 203.2
[M+CH3COO]- 492.14553 235.2
[M+Na-2H]- 454.10635 192.8
[M]+ 433.13113 197.5
[M]- 433.13223 197.5
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