CID 1540

2-anilino-6-cyclohexylmethoxypurine

Structural Information

Molecular Formula
C18H21N5O
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=CC=C4
InChI
InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)
InChIKey
XWWRLKIBRPJQJX-UHFFFAOYSA-N
Compound name
6-(cyclohexylmethoxy)-N-phenyl-7H-purin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

25
Patents

323.17462 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.181896 173.4
[M+Na]+ 346.163838 179.1
[M-H]- 322.167344 176.8
[M+NH4]+ 341.208443 182.9
[M+K]+ 362.137778 172.2
[M+H-H2O]+ 306.171880 161.4
[M+HCOO]- 368.172821 189.7
[M+CH3COO]- 382.188471 181.8
[M+Na-2H]- 344.149286 178.8
[M]+ 323.17407142 169.6
[M]- 323.17516858 169.6
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