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

19
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

literature stripe

Patent stripe

patents stripe