CID 4564

6-o-cyclohexylmethyl guanine

Structural Information

Molecular Formula
C12H17N5O
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N
InChI
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
InChIKey
MWGXGTJJAOZBNW-UHFFFAOYSA-N
Compound name
6-(cyclohexylmethoxy)-7H-purin-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

34
References

146
Patents

247.14331 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.15059 155.1
[M+Na]+ 270.13253 162.4
[M-H]- 246.13603 155.4
[M+NH4]+ 265.17713 168.3
[M+K]+ 286.10647 157.3
[M+H-H2O]+ 230.14057 145.0
[M+HCOO]- 292.14151 171.6
[M+CH3COO]- 306.15716 165.0
[M+Na-2H]- 268.11798 160.2
[M]+ 247.14276 151.0
[M]- 247.14386 151.0
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