CID 4565

6-cyclohexylmethoxy-2-(3'-chloroanilino) purine

Structural Information

Molecular Formula
C18H20ClN5O
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)
InChIKey
OUEGMEMDEAOAEG-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-6-(cyclohexylmethoxy)-7H-purin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

357.13565 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.14293 181.1
[M+Na]+ 380.12487 188.4
[M-H]- 356.12837 184.5
[M+NH4]+ 375.16947 190.4
[M+K]+ 396.09881 180.2
[M+H-H2O]+ 340.13291 169.2
[M+HCOO]- 402.13385 192.6
[M+CH3COO]- 416.14950 189.3
[M+Na-2H]- 378.11032 185.0
[M]+ 357.13510 179.8
[M]- 357.13620 179.8
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