CID 448971

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

Structural Information

Molecular Formula
C20H22ClN5O3
SMILES
COC1=C(C(=C(C(=C1)CC2=NC3=C(N=CN=C3N2CCCC#C)N)Cl)OC)OC
InChI
InChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
InChIKey
WUJFGZAAFADPSF-UHFFFAOYSA-N
Compound name
8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-9-pent-4-ynylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

20
Patents

415.1411 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.14838 194.2
[M+Na]+ 438.13032 206.8
[M-H]- 414.13382 193.5
[M+NH4]+ 433.17492 201.2
[M+K]+ 454.10426 198.7
[M+H-H2O]+ 398.13836 177.2
[M+HCOO]- 460.13930 203.2
[M+CH3COO]- 474.15495 231.7
[M+Na-2H]- 436.11577 192.9
[M]+ 415.14055 197.1
[M]- 415.14165 197.1
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