CID 6433109

Emapunil

Structural Information

Molecular Formula
C23H23N5O2
SMILES
CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4
InChI
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
InChIKey
NBMBIEOUVBHEBM-UHFFFAOYSA-N
Compound name
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

56
References

108
Patents

401.18518 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.19246 198.3
[M+Na]+ 424.17440 207.0
[M-H]- 400.17790 205.7
[M+NH4]+ 419.21900 206.3
[M+K]+ 440.14834 200.6
[M+H-H2O]+ 384.18244 185.6
[M+HCOO]- 446.18338 218.2
[M+CH3COO]- 460.19903 207.5
[M+Na-2H]- 422.15985 200.9
[M]+ 401.18463 203.2
[M]- 401.18573 203.2
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