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

10
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.