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

15
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

literature stripe

Patent stripe

patents stripe