CID 447649

6-cyclohexylmethyloxy-2-(4'-hydroxyanilino)purine

Structural Information

Molecular Formula
C18H21N5O2
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)O
InChI
InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)
InChIKey
RFSDQDHHBKYQOD-UHFFFAOYSA-N
Compound name
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

10
Patents

339.16953 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.17681 176.9
[M+Na]+ 362.15875 182.9
[M-H]- 338.16225 179.5
[M+NH4]+ 357.20335 185.4
[M+K]+ 378.13269 175.9
[M+H-H2O]+ 322.16679 165.5
[M+HCOO]- 384.16773 191.9
[M+CH3COO]- 398.18338 184.9
[M+Na-2H]- 360.14420 181.3
[M]+ 339.16898 173.2
[M]- 339.17008 173.2
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.