CID 447656

4-(6-cyclohexylmethoxy-9h-purin-2-ylamino)--benzamide

Structural Information

Molecular Formula
C19H22N6O2
SMILES
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)C(=O)N
InChI
InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)
InChIKey
RUUOIINPNMNPIU-UHFFFAOYSA-N
Compound name
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

366.18042 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.18770 182.5
[M+Na]+ 389.16964 187.5
[M-H]- 365.17314 186.0
[M+NH4]+ 384.21424 189.8
[M+K]+ 405.14358 181.0
[M+H-H2O]+ 349.17768 170.7
[M+HCOO]- 411.17862 198.3
[M+CH3COO]- 425.19427 190.0
[M+Na-2H]- 387.15509 185.9
[M]+ 366.17987 178.2
[M]- 366.18097 178.2
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.